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3DMET: B05055
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| Entry |
B05055 |
| Name |
Cortolone |
| Formula |
C21H34O5 |
| Weight |
366.2406 |
| Canonical SMILES |
CC12CC(=O)C3C(CCC4C[C@H](O)CCC43C)C2CC[C@]1(O)C(O)CO |
| InChI |
1/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,17-18,22-23,25-26H,3-11H2,1-2H3/t12?,13-,14?,15?,17?,18?,19?,20?,21+/m1/s1 |
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2D and 3D structures/descriptors
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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 |
366.4979912
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| LogP(o/w) |
1.45
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| SlogP |
1.6533
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| LogS |
-2.48342
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| SMR |
9.61662
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| TPSA (A2) |
97.99
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| Number of rings |
4
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| Number of atoms |
60
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| Chiral atoms |
9
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| H-bond acceptor |
5
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| H-bond donor |
4
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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 |
26
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| Number of bonds |
63
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| Single bonds |
62
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| Rotatable single bonds |
2
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| Double bonds |
1
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
364.25
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| ASA (A2) |
564.6224027
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| VSA (A2) |
381.8642008
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| Density |
1.006171563
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| Diameter |
12
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| Dipole (debye) |
1.454340994
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| Globularity |
0.183582615
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| Potential energy (kcal/mol) |
116.2176042
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| angle bend energy |
22.38160671
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| electrostatic energy |
6.637061644
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| non-bond energy |
48.79100458
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| out-of-plane energy |
1.103338664e-05
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| solvation energy |
-23.81427622
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| bond stretch-bend energy |
1.02576498
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| torsion energy |
25.22285161
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| Van del Waals energy |
42.15394293
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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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| judged as |
Undefined chiral atoms
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