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3DMET: B05615 |
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Universal description |
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| Entry | B05615 |
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| Name | UDP-kanosamine; UDP-D-kanosamine |
| Formula | C15H25N3O16P2 |
| Weight | 565.071 |
| Canonical SMILES | N[C@H]1[C@H](O)[C@@H](CO)OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3ccc(=O)[nH]c3=O)[C@@H]1O |
| InChI | 1/C15H25N3O16P2/c16-8-9(21)5(3-19)32-14(11(8)23)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8+,9-,10-,11-,12-,13-,14?/m1/s1 |
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2D and 3D structures/descriptors |
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| 2D Structure of KEGG |
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 Link to COMPOUND:C12211. |
| 3D structure (visualized by Jmol) |
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2D descriptors
3D descriptors
| Formal charge | 0 |
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| Weight | 565.3179905 |
| LogP(o/w) | -6.924 |
| SlogP | -6.6249 |
| LogS | 0.95206 |
| SMR | 10.73277 |
| TPSA (A2) | 297.33 |
| Number of rings | 3 |
| Number of atoms | 61 |
| Chiral atoms | 11 |
| H-bond acceptor | 16 |
| H-bond donor | 11 |
| Acidic atoms | 0 |
| Basic atoms | 0 |
| Aromatic atoms | 0 |
| Heavy atoms | 36 |
| Number of bonds | 63 |
| Single bonds | 60 |
| Rotatable single bonds | 9 |
| Double bonds | 3 |
| Triple bonds | 0 |
| Aromatic bonds | 0 |
| Volume (A3) | 415.875 |
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| ASA (A2) | 774.9771918 |
| VSA (A2) | 483.7911477 |
| Density | 1.359345935 |
| Diameter | 18 |
| Dipole (debye) | 1.338201685 |
| Globularity | 0.02983994257 |
| Potential energy (kcal/mol) | -12.84408819 |
| angle bend energy | 69.91523098 |
| electrostatic energy | -146.9500745 |
| non-bond energy | -99.85719694 |
| out-of-plane energy | 0.06995726854 |
| solvation energy | -17.55684052 |
| bond stretch-bend energy | 0.8269810472 |
| torsion energy | 0.02991301089 |
| Van del Waals energy | 47.09287752 |
Three-dimensionalizing operation
| converted by | CONCORD standalone |
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| confirmed by | InChI |
| judged as | Undefined chiral atoms |