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3DMET: B03451 |
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Universal description |
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| Entry | B03451 |
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| Name | Bakankoside |
| Formula | C16H23NO8 |
| Weight | 357.142 |
| Canonical SMILES | CC[C@@H](C)[C@H]([NH+](C)C)C(=O)N[C@H]1[C@H](Oc2ccc(C=CNC(=O)[C@H](CC(C)C)NC1=O)cc2)c3ccccc3 |
| InChI | 1/C31H42N4O4/c1-7-21(4)27(35(5)6)31(38)34-26-28(23-11-9-8-10-12-23)39-24-15-13-22(14-16-24)17-18-32-29(36)25(19-20(2)3)33-30(26)37/h8-18,20-21,25-28H,7,19H2,1-6H3,(H,32,36)(H,33,37)(H,34,38)/p+1/b18-17-/t21-,25+,26+,27+,28-/m1/s1 |
| CASRN® | 1398-17-0 |
| COMPOUND | C09914 |
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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 | 535.709 |
| LogP(o/w) | 4.946 |
| SlogP | 2.5776 |
| LogS | -6.79473 |
| SMR | 15.2911 |
| TPSA (A2) | 100.97 |
| Number of rings | 3 |
| Number of atoms | 82 |
| Chiral atoms | 5 |
| H-bond acceptor | 4 |
| H-bond donor | 3 |
| Acidic atoms | 0 |
| Basic atoms | 1 |
| Aromatic atoms | 12 |
| Heavy atoms | 39 |
| Number of bonds | 84 |
| Single bonds | 68 |
| Rotatable single bonds | 8 |
| Double bonds | 4 |
| Triple bonds | 0 |
| Aromatic bonds | 12 |
| Volume (A3) | 550 |
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| ASA (A2) | 780.896 |
| VSA (A2) | 587.174 |
| Density | 0.972184 |
| Diameter | 13 |
| Dipole (debye) | 0 |
| Globularity | 0.543207 |
| Potential energy (kcal/mol) | 142.07 |
| angle bend energy | 24.0599 |
| electrostatic energy | 0.836752 |
| non-bond energy | 77.9037 |
| out-of-plane energy | 1.28118 |
| solvation energy | -77.0291 |
| bond stretch-bend energy | 1.2648 |
| torsion energy | 25.9587 |
| Van del Waals energy | 77.067 |
Three-dimensionalizing operation
| converted by | CONCORD standalone |
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| confirmed by | InChI |
| status | Completely same chiraliry |