CodessaPRO: Descriptors

Constitutional

Topological

Geometrical

Electrostatic

CPSA

Quantum-chemical

MO-related

Thermodynamic

CODESSA PRO Classes of Descriptors

##	Group	Type	Short name	Full name

1	Constitutional	M	N_A	total number of atoms in the molecule
2	Constitutional	A	N_X,N_X,r	absolute and relative numbers of atoms of certain chemical identity (C, H, O, N, F, etc.) in the molecule
3	Constitutional	M	N_Y,N_Y,r	absolute and relative numbers of certain chemical groups and functionalities in the molecule
4	Constitutional	M	N_B	total number of bonds in the molecule
5	Constitutional	M	N_S,N_D,N_T, N_S,r,N_D,r,N_T,r	absolute and relative numbers of single, double, triple, aromatic or other bonds in the molecule
6	Constitutional	M	N_R,N_R,r	total number of rings, number of rings divided by the total number of atoms
7	Constitutional	M	N_R6,N_R6,r	total and relative number of 6-atoms aromatic rings
8	Constitutional	M	M, M_r	molecular weight and average atomic weight
9	Topological	M	W	Wiener index
10	Topological	M		Randi's molecular connectivity index
11	Topological	M	^m	Randi indices of different orders
12	Topological	M	J	Balaban's J index
13	Topological	M	^m_v	Kier and Hall valence connectivity indices
14	Topological	M	^mk	Kier shape indices
15	Topological	M		Kier flexibility index
16	Topological	M	^kIC	Mean information content index
17	Topological	M	^kSIC	Structural information content index
18	Topological	M	^kCIC	Complementary information content index
19	Topological	M	^kBIC	Bonding information content index
20	Topological	M	T_n^E	Topological electronic indices
21	Geometrical	M	S_M	Molecular surface area
22	Geometrical	M	S_SA	Solvent-accessible molecular surface area
23	Geometrical	M	V_M	Molecular volume
24	Geometrical	M	V_M,SE	Solvent-excluded molecular volume
25	Geometrical	M	G_p,G_b	Gravitational indexes
26	Geometrical	M	I_X,I_Y,I_Z	Principal moments of inertia of a molecule
27	Geometrical	M	S_XY,S_YZ,S_XZ	Shadow areas of a molecule
28	Geometrical	M	S_XY,r, S_YZ,r, S_XZ,r	Relative shadow areas of a molecule
29	Electrostatic	A	Q_i	Gasteiger-Marsili empirical atomic partial charges
30	Electrostatic	A	Q_i	Zefirov's empirical atomic partial charges
31	Electrostatic	A	Q_i	Mulliken atomic partial charges
32	Electrostatic	M	Q_max,Q_min	Minimum (most negative) and maximum (most positive) atomic partial charges
33	Electrostatic	M	P, P', P"	Polarity parameters
34	Electrostatic	M		Dipole moment
35	Electrostatic	M		Molecular polarizability
36	Electrostatic	M		Molecular hyperpolarizability
37	Electrostatic	M	I_avg	Average ionization energy
38	Electrostatic	M	V_S,min	Minimum electrostatic potential at the molecular surface
39	Electrostatic	M	V_S,max	Maximum electrostatic potential at the molecular surface
40	Electrostatic	M		Local polarity of molecule
41	Electrostatic	M	_tot²	Total variance of the surface electrostatic potential
42	Electrostatic	M		Electrostatic balance parameter
43	CPSA	M	PPSA1	Partial positively charged surface area
44	CPSA	M	PPSA2	Total charge weighted partial positively charged surface area
45	CPSA	M	PPSA3	Atomic charge weighted partial positively charged surface area
46	CPSA	M	PNSA1	Partial negatively charged surface area
47	CPSA	M	PNSA2	Total charge weighted partial negatively charged surface area
48	CPSA	M	PNSA3	Atomic charge weighted partial negatively charged surface area
49	CPSA	M	DPSA1	Difference between partial positively and negatively charged surface areas
51	CPSA	M	DPSA2	Difference between total charge weighted partial positive and negative surface areas
52	CPSA	M	DPSA3	Difference between atomic charge weighted partial positive and negative surface areas
53	CPSA	M	FPSA1	Fractional partial positive surface area
54	CPSA	M	FPSA2	Fractional total charge weighted partial positive surface area
55	CPSA	M	FPSA3	Fractional atomic charge weighted partial positive surface area
56	CPSA	M	FNSA1	Fractional partial negative surface area
57	CPSA	M	FNSA2	Fractional total charge weighted partial negative surface area
58	CPSA	M	FNSA3	Fractional atomic charge weighted partial negative surface area
59	CPSA	M	WPSA1	Surface weighted charged partial positive charged surface area
60	CPSA	M	WPSA2	Surface weighted charged partial positive charged surface area
61	CPSA	M	WPSA3	Surface weighted charged partial positive charged surface area
62	CPSA	M	WNSA1	Surface weighted charged partial negative charged surface area
63	CPSA	M	WNSA2	Surface weighted charged partial negative charged surface area
64	CPSA	M	WNSA3	Surface weighted charged partial negative charged surface area
65	CPSA	M	RPCG	Relative positive charge
66	CPSA	M	RNCG	Relative negative charge
67	CPSA	M	HDSA1	Hydrogen bonding donor ability of the molecule
68	CPSA	M	HDSA2	Area-weighted surface charge of hydrogen bonding donor atoms
69	CPSA	M	HASA1	Hydrogen bonding acceptor ability of the molecule
70	CPSA	M	HASA2	Area-weighted surface charge of hydrogen bonding acceptor atoms
71	CPSA	M	HDCA1	Hydrogen bonding donor ability of the molecule
72	CPSA	M	HDCA2	Area-weighted surface charge of hydrogen bonding donor atoms
73	CPSA	M	HACA1	Hydrogen bonding acceptor ability of the molecule
74	CPSA	M	HACA2	Area-weighted surface charge of hydrogen bonding acceptor atoms
75	CPSA	M	FHDSA1	Fractional hydrogen bonding donor ability of the molecule
76	CPSA	M	FHDSA2	Fractional area-weighted surface charge of hydrogen bonding donor atoms
77	CPSA	M	FHASA1	Fractional hydrogen bonding acceptor ability of the molecule
78	CPSA	M	FHASA2	Fractional area-weighted surface charge of hydrogen bonding acceptor atoms
79	CPSA	M	FHDCA1	Fractional hydrogen bonding donor ability of the molecule
80	CPSA	M	FHDCA2	Fractional area-weighted surface charge of hydrogen bonding donor atoms
81	CPSA	M	FHACA1	Fractional hydrogen bonding acceptor ability of the molecule
82	CPSA	M	FHACA2	Fractional area-weighted surface charge of hydrogen bonding acceptor atoms
83	MO related	M	_HOMO	Highest occupied molecular orbital (HOMO) energy
84	MO related	M	_LUMO	Lowest unoccupied molecular orbital (LUMO) energy
85	MO related	M		Absolute hardness
86	MO related	M		Activation hardness
87	MO related	M	E_A	Fukui atomic nucleophilic reactivity index
88	MO related	M	N_A	Fukui atomic electrophilic reactivity index
89	MO related	M	R_A	Fukui atomic one-electron reactivity index
90	MO related	B	P_AB	Mulliken bond orders
91	MO related	A	V_f,A	Free valence
92	Quantum chemical	M	E_tot	Total energy of the molecule
93	Quantum chemical	M	E_el	Total electronic energy of the molecule
94	Quantum chemical	M	H₀^f	Standard heat of formation
95	Quantum chemical	AT	E_ee,A	Electron-electron repulsion energy for a given atomic species
96	Quantum chemical	AT	E_ne,A	Nuclear-electron attraction energy for a given atomic species
97	Quantum chemical	B	E_ee,AB	Electron-electron repulsion between two given atoms
98	Quantum chemical	B	E_ne,AB	Nuclear-electron attraction energy between two given atoms
100	Quantum chemical	B	E_nn,AB	Nuclear repulsion energy between two given atoms
101	Quantum chemical	B	E_exc,AB	Electronic exchange energy between two given atoms
102	Quantum chemical	BT	E_R,AB	Resonance energy between given two atomic species
103	Quantum chemical	BT	E_C,AB	Total electrostatic interaction energy between two given atomic species
104	Quantum chemical	BT	E_tot,AB	Total interaction energy between two given two atomic species
105	Quantum chemical	M	E_ee,tot	Total molecular one-center electron-electron repulsion energy
106	Quantum chemical	M	E_ne,tot	Total molecular one-center electron-nuclear attraction energy
107	Quantum chemical	M	E_C,tot	Total intramolecular electrostatic interaction energy
108	Quantum chemical	M	K	Electron kinetic energy density
109	Quantum chemical	M	H_prot	Energy of protonation
110	Thermodynamic	M	H_V	Vibrational enthalpy of the molecule
111	Thermodynamic	M	H_T	Translational enthalpy of the molecule
112	Thermodynamic	M	S_V	Vibrational entropy of the molecule
113	Thermodynamic	M	S_R	Rotational entropy of the molecule
114	Thermodynamic	M	S_T	Translational entropy of the molecule
115	Thermodynamic	M	C_V	Vibrational heat capacity of the molecule
116	Thermodynamic	M	NAVA	Normal coordinate EigenValues



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