 |
3DMET: B05614 |
 |
|
Universal description |
|---|
| Entry | B05614 |
|---|---|
| Name | UDP-3-ketoglucose; UDP-3-keto-D-glucose |
| Formula | C15H22N2O17P2 |
| Weight | 564.0394 |
| Canonical SMILES | OC[C@H]1OC(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](O)C(=O)[C@@H]1O |
| InChI | 1/C15H22N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-9,11-14,18,20-21,23-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,11-,12-,13-,14?/m1/s1 |
|
2D and 3D structures/descriptors |
|---|
| 2D Structure of KEGG |
|---|
 Link to COMPOUND:C12210. |
| 3D structure (visualized by Jmol) |
|---|
2D descriptors
3D descriptors
| Formal charge | 0 |
|---|---|
| Weight | 564.2859901 |
| LogP(o/w) | -6.574 |
| SlogP | -6.3831 |
| LogS | 0.31207 |
| SMR | 10.43593 |
| TPSA (A2) | 288.38 |
| Number of rings | 3 |
| Number of atoms | 58 |
| Chiral atoms | 10 |
| H-bond acceptor | 16 |
| H-bond donor | 10 |
| Acidic atoms | 0 |
| Basic atoms | 0 |
| Aromatic atoms | 0 |
| Heavy atoms | 36 |
| Number of bonds | 60 |
| Single bonds | 56 |
| Rotatable single bonds | 9 |
| Double bonds | 4 |
| Triple bonds | 0 |
| Aromatic bonds | 0 |
| Volume (A3) | 403.375 |
|---|---|
| ASA (A2) | 770.1590794 |
| VSA (A2) | 477.2095486 |
| Density | 1.398911659 |
| Diameter | 18 |
| Dipole (debye) | 0.7440453441 |
| Globularity | 0.03107701164 |
| Potential energy (kcal/mol) | -24.96426154 |
| angle bend energy | 70.0453893 |
| electrostatic energy | -145.5722906 |
| non-bond energy | -101.9353721 |
| out-of-plane energy | 0.0113555807 |
| solvation energy | -27.07854764 |
| bond stretch-bend energy | 0.9539753347 |
| torsion energy | -6.056642681 |
| Van del Waals energy | 43.63691849 |
Three-dimensionalizing operation
| converted by | CONCORD standalone |
|---|---|
| confirmed by | InChI |
| judged as | Undefined chiral atoms |