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3DMET: B00166
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| Entry |
B00166 |
| Name |
Squalene; Spinacene; Supraene |
| Formula |
C30H50 |
| Weight |
410.391 |
| Canonical SMILES |
CC(=CCC/C(=C/CC/C(=C/CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)/C)/C)C |
| InChI |
1/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+ |
| CASRN® |
111-02-4 |
| COMPOUND |
C00751 |
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2D and 3D structures/descriptors
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| 2D Structure |
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| 3D structure (visualized by Jmol) |
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2D descriptors
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3D descriptors
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| Formal charge |
0
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| Weight |
410.73
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| LogP(o/w) |
10.677
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| SlogP |
10.605
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| LogS |
-10.9646
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| SMR |
14.006
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| TPSA (A2) |
0
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| Number of rings |
0
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| Number of atoms |
80
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| Chiral atoms |
0
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| H-bond acceptor |
0
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| H-bond donor |
0
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
30
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| Number of bonds |
79
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| Single bonds |
73
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| Rotatable single bonds |
15
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| Double bonds |
6
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
518.125
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| ASA (A2) |
961.57
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| VSA (A2) |
599.524
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| Density |
0.792724
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| Diameter |
23
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| Dipole (debye) |
0
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| Globularity |
0.0205837
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| Potential energy (kcal/mol) |
69.3782
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| angle bend energy |
7.7514
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| electrostatic energy |
18.904
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| non-bond energy |
66.2282
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| out-of-plane energy |
0.00284351
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| solvation energy |
4.48167
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| bond stretch-bend energy |
-0.999926
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| torsion energy |
-14.3669
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| Van del Waals energy |
47.3242
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Three-dimensionalizing operation
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| converted by |
CONCORD standalone
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| confirmed by |
InChI
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| status |
Completely same chiraliry
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