Virtual Computational Chemistry Laboratory

Software Groups of Indices Contributor


Geometrical descriptors

Different kinds of conformationally dependent descriptors based on the molecular geometry. Reliable values are obtained if reliable conformations were previously calculated.


RelNo

Symbol

Name

References

1W3D3D-Wiener index

Randic,M.  
Int .J. Quantum Chem. Quant. Biol. Symp.,
(1966), 15, 201-208.

Nikolic, S., Trinajstic, N.,
Mihalic, Z. & Carter, S.
Chem. Phys. Lett., (1991), 179,21-23.

Diudea, M.V, Horvath, D. & Graovac, A.
J. Chem. inf. Comput. Sci.,
(1995), 35,129-135.

Balaban, A.T.
J. Chem. inf. Comput. Sci,
(1997), 37, 645-650.

Mekenyan, O., Peitchev, D., Bonchev, D.,
Trinajstic, N. & Bangov, I.P.
Arzneim. Forsch., (1986),  36,176-183.

Mihalic, Z., Nikolic, S. & Trinajstic, N.
J. Chem. inf. Comput. Sci,
(1992), 32, 26-37.

Randic, M, Kleiner, A.F. & DeAlba, L.M.
J. Chem. inf. Comput. Sci.,
(1994), 34, 277-286.

Katritzky, A.R, Mu, L., Lobanov, V.S. &
Karelson, M. J. Phys. Chem,
(1996), 100,10400-10407.

Tanford, C.
Physical Chemistry of Macromolecules.
Wlley, New York (NY), (1961).

Volkenstein, MV.
Configurational Statistics of Polymeric Chains.
Wiley-lnterscience, New York (NY), (1963).

Arteca, G..A.
Reviews in Computational Chemistry - Vol. 9
(Lipkowitz, KB. and Boyd, D., eds.),
VCH Publishers, New York (NY),
(1991), pp. 191-253.

Robinson, D.D., Barlow, T.W. & Richards, W.G.
J. Chem.i nf. Comput. Sci.,  
(1997), 37, 939-942.

Bath, P.A, Poirrette, A.R., Willett, P. & Alien, F.H.
J. Chem. inf. Comput. Sci.,
(1995), 35, 714-716.

Todeschini, R. & Consonni, V.
Handbook of Molecular Descriptors.
Wlley-VCH.Weinheim (Germany), (2000).

Kruszewski, J. & Krygowski, T.M.
Tetrahedron Lett., (1972), 36, 3839-3842.

Jug, K. J.Org.Chem., (1983), 48,1344.

2J3D3D-Balaban index
3H3D3D-Harary index
4AGDDaverage geometric distance degree
5DDID/D index
6ADDDaverage distance/distance degree
7G1gravitational index G1
8G2gravitational index G2 (bond-restricted)
9RGyrradius of gyration (mass weighted)
10SPANspan R
11SPAMaverage span R
12MEccmolecular eccentricity
13SPHspherosity
14ASPasphericity
15FDIfolding degree index
16PJI33D Petitjean shape index
17L/Bwlength-to-breadth ratio by WHIM
18SEigabsolute eigenvalue sum on geometry matrix
19HOMAHarmonic Oscillator Model of Aromaticity index
20RCIJug RC index
21AROMaromaticity index
22HOMTHOMA total
23DISPmd COMMA2 value / weighted by atomic masses
24QXXmQxx COMMA2 value / weighted by atomic masses
25QYYmQyy COMMA2 value / weighted by atomic masses
26QZZmQzz COMMA2 value / weighted by atomic masses
27DISPvd COMMA2 value / weighted by atomic van der Waals volumes
28QXXvQxx COMMA2 value / weighted by atomic van der Waals volumes
29QYYvQyy COMMA2 value / weighted by atomic van der Waals volumes
30QZZvQzz COMMA2 value / weighted by atomic van der Waals volumes
31DISPed COMMA2 value / weighted by atomic Sanderson electronegativities
32QXXeQxx COMMA2 value / weighted by atomic Sanderson electronegativities
33QYYeQyy COMMA2 value / weighted by atomic Sanderson electronegativities
34QZZeQzz COMMA2 value / weighted by atomic Sanderson electronegativities
35DISPpd COMMA2 value / weighted by atomic polarizabilities
36QXXpQxx COMMA2 value / weighted by atomic polarizabilities
37QYYpQyy COMMA2 value / weighted by atomic polarizabilities
38QZZpQzz COMMA2 value / weighted by atomic polarizabilities
39G(N..N)sum of geometrical distances between N..N
40G(N..O)sum of geometrical distances between N..O
41G(N..S)sum of geometrical distances between N..S
42G(N..P)sum of geometrical distances between N..P
43G(N..F)sum of geometrical distances between N..F
44G(N..Cl)sum of geometrical distances between N..Cl
45G(N..Br)sum of geometrical distances between N..Br
46G(N..I)sum of geometrical distances between N..I
47G(O..O)sum of geometrical distances between O..O
48G(O..S)sum of geometrical distances between O..S
49G(O..P)sum of geometrical distances between O..P
50G(O..F)sum of geometrical distances between O..F
51G(O..Cl)sum of geometrical distances between O..Cl
52G(O..Br)sum of geometrical distances between O..Br
53G(O..I)sum of geometrical distances between O..I
54G(S..S)sum of geometrical distances between S..S
55G(S..P)sum of geometrical distances between S..P
56G(S..F)sum of geometrical distances between S..F
57G(S..Cl)sum of geometrical distances between S..Cl
58G(S..Br)sum of geometrical distances between S..Br
59G(S..I)sum of geometrical distances between S..I
60G(P..P)sum of geometrical distances between P..P
61G(P..F)sum of geometrical distances between P..F
62G(P..Cl)sum of geometrical distances between P..Cl
63G(P..Br)sum of geometrical distances between P..Br
64G(P..I)sum of geometrical distances between P..I
65G(F..F)sum of geometrical distances between F..F
66G(F..Cl)sum of geometrical distances between F..Cl
67G(F..Br)sum of geometrical distances between F..Br
68G(F..I)sum of geometrical distances between F..I
69G(Cl..Cl)sum of geometrical distances between Cl..Cl
70G(Cl..Br)sum of geometrical distances between Cl..Br
71G(Cl..I)sum of geometrical distances between Cl..I
72G(Br..Br)sum of geometrical distances between Br..Br
73G(Br..I)sum of geometrical distances between Br..I
74G(I..I)sum of geometrical distances between I..I
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