 |
3DMET: B04497 |
 |
|
Universal description |
|---|
| Entry | B04497 |
|---|---|
| Name | Urdamycin G |
| Formula | C37H46O14 |
| Weight | 714.2888 |
| Canonical SMILES | C[C@@H]1O[C@H](CC[C@@H]1O)O[C@@H]2C[C@@H](O[C@H](C)[C@H]2O)c3ccc4C(=O)C5=C(C=C[C@]6(O)C[C@@](C)(O)CC(=O)[C@]56O[C@H]7CC[C@H](O)[C@H](C)O7)C(=O)c4c3O |
| InChI | 1/C37H46O14/c1-16-22(38)7-9-27(48-16)50-25-13-24(47-18(3)31(25)41)19-5-6-20-29(32(19)42)33(43)21-11-12-36(46)15-35(4,45)14-26(40)37(36,30(21)34(20)44)51-28-10-8-23(39)17(2)49-28/h5-6,11-12,16-18,22-25,27-28,31,38-39,41-42,45-46H,7-10,13-15H2,1-4H3/t16-,17-,18+,22-,23-,24+,25+,27-,28-,31+,35-,36-,37-/m0/s1 |
|
2D and 3D structures/descriptors |
|---|
| 2D Structure of KEGG |
|---|
 Link to COMPOUND:C12414. |
| 3D structure (visualized by Jmol) |
|---|
2D descriptors
3D descriptors
| Formal charge | 0 |
|---|---|
| Weight | 714.7609825 |
| LogP(o/w) | 2.064 |
| SlogP | 1.7013 |
| LogS | -5.72486 |
| SMR | 17.46118 |
| TPSA (A2) | 218.74 |
| Number of rings | 7 |
| Number of atoms | 97 |
| Chiral atoms | 13 |
| H-bond acceptor | 14 |
| H-bond donor | 6 |
| Acidic atoms | 0 |
| Basic atoms | 0 |
| Aromatic atoms | 6 |
| Heavy atoms | 51 |
| Number of bonds | 103 |
| Single bonds | 92 |
| Rotatable single bonds | 5 |
| Double bonds | 5 |
| Triple bonds | 0 |
| Aromatic bonds | 6 |
| Volume (A3) | 644.625 |
|---|---|
| ASA (A2) | 978.904031 |
| VSA (A2) | 690.8238396 |
| Density | 1.108801215 |
| Diameter | 21 |
| Dipole (debye) | 1.373033935 |
| Globularity | 0.05554133166 |
| Potential energy (kcal/mol) | 184.3962745 |
| angle bend energy | 35.37507917 |
| electrostatic energy | -1.554383856 |
| non-bond energy | 92.51425361 |
| out-of-plane energy | 0.03700357804 |
| solvation energy | -9.492010442 |
| bond stretch-bend energy | 6.269142128 |
| torsion energy | 28.32050949 |
| Van del Waals energy | 94.06863747 |
Three-dimensionalizing operation
| converted by | CONCORD standalone |
|---|---|
| confirmed by | InChI |
| judged as | Completely same chiraliry |