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3DMET: B04403
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| Entry |
B04403 |
| Name |
Narbonolide |
| Formula |
C20H32O5 |
| Weight |
352.225 |
| Canonical SMILES |
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)C=C[C@H]1C |
| InChI |
1/C20H32O5/c1-7-17-11(2)8-9-16(21)12(3)10-13(4)18(22)14(5)19(23)15(6)20(24)25-17/h8-9,11-15,17-18,22H,7,10H2,1-6H3/b9-8+/t11-,12-,13+,14-,15-,17-,18+/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 |
352.4709916
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| LogP(o/w) |
3.038
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| SlogP |
2.9477
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| LogS |
-2.58258
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| SMR |
9.57688
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| TPSA (A2) |
80.67
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| Number of rings |
1
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| Number of atoms |
57
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| Chiral atoms |
7
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| H-bond acceptor |
4
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| H-bond donor |
1
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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 |
25
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| Number of bonds |
57
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| Single bonds |
53
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| Rotatable single bonds |
1
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| Double bonds |
4
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
365.5
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| ASA (A2) |
560.6902563
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| VSA (A2) |
405.4976712
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| Density |
0.9643529195
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| Diameter |
10
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| Dipole (debye) |
1.714593759
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| Globularity |
0.1697968237
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| Potential energy (kcal/mol) |
55.18942222
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| angle bend energy |
15.93508489
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| electrostatic energy |
-5.961548074
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| non-bond energy |
29.08992584
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| out-of-plane energy |
0.1468554644
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| solvation energy |
-16.35763397
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| bond stretch-bend energy |
0.7590236937
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| torsion energy |
2.72983417
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| Van del Waals energy |
35.05147391
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Three-dimensionalizing operation
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| converted by |
CORINA
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| confirmed by |
InChI
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| judged as |
Completely same chiraliry
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