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3DMET: B05576 |
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Universal description |
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| Entry | B05576 |
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| Name | dTDP-D-mycaminose |
| Formula | C18H31N3O14P2 |
| Weight | 575.1281 |
| 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]([C@@H]1O)N(C)C |
| InChI | 1/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/t9-,10+,11-,12-,13+,14-,15-,17u/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:C11933. |
| 3D structure (visualized by Jmol) |
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2D descriptors
3D descriptors
| Formal charge | 0 |
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| Weight | 575.4009903 |
| LogP(o/w) | -4.037 |
| SlogP | -3.5751 |
| LogS | -0.20548 |
| SMR | 11.86427 |
| TPSA (A2) | 234.09 |
| Number of rings | 3 |
| Number of atoms | 68 |
| Chiral atoms | 10 |
| H-bond acceptor | 14 |
| H-bond donor | 8 |
| Acidic atoms | 0 |
| Basic atoms | 0 |
| Aromatic atoms | 0 |
| Heavy atoms | 37 |
| Number of bonds | 70 |
| Single bonds | 67 |
| Rotatable single bonds | 9 |
| Double bonds | 3 |
| Triple bonds | 0 |
| Aromatic bonds | 0 |
| Volume (A3) | 457.75 |
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| ASA (A2) | 810.3200065 |
| VSA (A2) | 519.1216588 |
| Density | 1.257020188 |
| Diameter | 18 |
| Dipole (debye) | 0.8676391855 |
| Globularity | 0.0259487128 |
| Potential energy (kcal/mol) | -29.58032065 |
| angle bend energy | 75.11216748 |
| electrostatic energy | -171.9476526 |
| non-bond energy | -115.8485046 |
| out-of-plane energy | 0.04287019596 |
| solvation energy | 10.69860435 |
| bond stretch-bend energy | 2.324451934 |
| torsion energy | -5.94964323 |
| Van del Waals energy | 56.09914805 |
Three-dimensionalizing operation
| converted by | CONCORD standalone |
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| confirmed by | InChI |
| judged as | Undefined chiral atoms |