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3DMET: B05569 |
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Universal description |
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| Entry | B05569 |
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| Name | dTDP-4-oxo-6-deoxy-D-allose |
| Formula | C16H24N2O15P2 |
| Weight | 546.0652 |
| Canonical SMILES | C[C@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)n3cc(C)c(=O)[nH]c3=O)[C@H](O)[C@H](O)C1=O |
| InChI | 1/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,12-,13-,15u/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:C11926. |
| 3D structure (visualized by Jmol) |
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2D descriptors
3D descriptors
| Formal charge | 0 |
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| Weight | 546.3149906 |
| LogP(o/w) | -4.48 |
| SlogP | -3.9362 |
| LogS | -0.63894 |
| SMR | 10.61747 |
| TPSA (A2) | 247.92 |
| Number of rings | 3 |
| Number of atoms | 59 |
| Chiral atoms | 9 |
| H-bond acceptor | 14 |
| H-bond donor | 8 |
| Acidic atoms | 0 |
| Basic atoms | 0 |
| Aromatic atoms | 0 |
| Heavy atoms | 35 |
| Number of bonds | 61 |
| Single bonds | 57 |
| Rotatable single bonds | 8 |
| Double bonds | 4 |
| Triple bonds | 0 |
| Aromatic bonds | 0 |
| Volume (A3) | 410.375 |
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| ASA (A2) | 762.3818819 |
| VSA (A2) | 475.8487359 |
| Density | 1.331257974 |
| Diameter | 18 |
| Dipole (debye) | 1.578322743 |
| Globularity | 0.03492095134 |
| Potential energy (kcal/mol) | -51.20954491 |
| angle bend energy | 63.6020123 |
| electrostatic energy | -167.0013621 |
| non-bond energy | -122.0331923 |
| out-of-plane energy | 0.01679354623 |
| solvation energy | 0.06626995737 |
| bond stretch-bend energy | 0.5785659585 |
| torsion energy | -4.218437228 |
| Van del Waals energy | 44.96816976 |
Three-dimensionalizing operation
| converted by | CONCORD standalone |
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| confirmed by | InChI |
| judged as | Undefined chiral atoms |