 |
3DMET: B02072
|
 |
|
|
|
| |
| Entry |
B02072 |
| Name |
O-Carbamoyl-deacetylcephalosporin C |
| Formula |
C15H20N4O8S |
| Weight |
416.1002 |
| Canonical SMILES |
N[C@H](CCCC(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)N)C(=O)O |
| InChI |
1/C15H20N4O8S/c16-7(13(22)23)2-1-3-8(20)18-9-11(21)19-10(14(24)25)6(4-27-15(17)26)5-28-12(9)19/h7,9,12H,1-5,16H2,(H2,17,26)(H,18,20)(H,22,23)(H,24,25)/t7-,9-,12-/m1/s1 |
|
| |
|
2D and 3D structures/descriptors
|
|
| |
|
|
| 3D structure (visualized by Jmol) |
|
|
|
| |
|
2D descriptors
|
3D descriptors
|
| Formal charge |
0
|
| Weight |
416.4109937
|
| LogP(o/w) |
-4.37473
|
| SlogP |
-1.5975
|
| LogS |
-1.90482
|
| SMR |
9.46831
|
| TPSA (A2) |
202.35
|
| Number of rings |
2
|
| Number of atoms |
48
|
| Chiral atoms |
3
|
| H-bond acceptor |
8
|
| H-bond donor |
7
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
0
|
| Heavy atoms |
28
|
| Number of bonds |
49
|
| Single bonds |
43
|
| Rotatable single bonds |
9
|
| Double bonds |
6
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
343.5
|
| ASA (A2) |
660.0590623
|
| VSA (A2) |
405.4457794
|
| Density |
1.21225908
|
| Diameter |
16
|
| Dipole (debye) |
1.152359313
|
| Globularity |
0.05884923984
|
| Potential energy (kcal/mol) |
39.51463738
|
| angle bend energy |
28.181498
|
| electrostatic energy |
-42.28083417
|
| non-bond energy |
-8.000177018
|
| out-of-plane energy |
0.5850920374
|
| solvation energy |
-56.1228432
|
| bond stretch-bend energy |
-0.8916310496
|
| torsion energy |
8.282572988
|
| Van del Waals energy |
34.28065715
|
|
|
Three-dimensionalizing operation
|
| converted by |
CONCORD standalone
|
| confirmed by |
InChI
|
| judged as |
Completely same chiraliry
|
|
