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3DMET: B03447 |
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Universal description |
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| Entry | B03447 |
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| Name | Thymol |
| Formula | C10H14O |
| Weight | 150.105 |
| Canonical SMILES | CC(C)[C@@H]1Oc2ccc(C=CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]1NC(=O)[C@@H]4CCC[N@@H+]4C)cc2 |
| InChI | 1/C29H36N4O4/c1-19(2)26-25(32-28(35)24-10-7-17-33(24)3)29(36)31-23(18-21-8-5-4-6-9-21)27(34)30-16-15-20-11-13-22(37-26)14-12-20/h4-6,8-9,11-16,19,23-26H,7,10,17-18H2,1-3H3,(H,30,34)(H,31,36)(H,32,35)/p+1/b16-15-/t23-,24-,25-,26-/m0/s1 |
| CASRN® | 89-83-8 |
| COMPOUND | C09908 |
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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
3D descriptors
| Formal charge | 1 |
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| Weight | 505.639 |
| LogP(o/w) | 3.369 |
| SlogP | 1.07987 |
| LogS | -5.33394 |
| SMR | 14.1656 |
| TPSA (A2) | 100.97 |
| Number of rings | 4 |
| Number of atoms | 74 |
| Chiral atoms | 4 |
| H-bond acceptor | 4 |
| H-bond donor | 3 |
| Acidic atoms | 0 |
| Basic atoms | 1 |
| Aromatic atoms | 12 |
| Heavy atoms | 37 |
| Number of bonds | 77 |
| Single bonds | 61 |
| Rotatable single bonds | 5 |
| Double bonds | 4 |
| Triple bonds | 0 |
| Aromatic bonds | 12 |
| Volume (A3) | 503.25 |
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| ASA (A2) | 736.17 |
| VSA (A2) | 531.806 |
| Density | 1.00274 |
| Diameter | 13 |
| Dipole (debye) | 0 |
| Globularity | 0.631394 |
| Potential energy (kcal/mol) | 142.801 |
| angle bend energy | 30.6539 |
| electrostatic energy | -3.38816 |
| non-bond energy | 64.9273 |
| out-of-plane energy | 1.08963 |
| solvation energy | -71.7411 |
| bond stretch-bend energy | 0.792702 |
| torsion energy | 34.8795 |
| Van del Waals energy | 68.3154 |
Three-dimensionalizing operation
| converted by | CONCORD standalone |
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| confirmed by | InChI |
| status | Completely same chiraliry |