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3DMET: B02073
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| Entry |
B02073 |
| Name |
7a-Hydroxy-o-carbamoyl-deacetylcephalosporin C |
| Formula |
C15H20N4O9S |
| Weight |
432.0951 |
| Canonical SMILES |
N[C@H](CCCC(=O)N[C@@]1(O)[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)N)C(=O)O |
| InChI |
1/C15H20N4O9S/c16-7(10(21)22)2-1-3-8(20)18-15(27)12(25)19-9(11(23)24)6(4-28-14(17)26)5-29-13(15)19/h7,13,27H,1-5,16H2,(H2,17,26)(H,18,20)(H,21,22)(H,23,24)/t7-,13-,15+/m1/s1 |
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2D and 3D structures/descriptors
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| 3D structure (visualized by Jmol) |
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2D descriptors
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3D descriptors
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| Formal charge |
0
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| Weight |
432.4099933
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| LogP(o/w) |
-4.38873
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| SlogP |
-2.2775
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| LogS |
-1.75824
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| SMR |
9.58449
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| TPSA (A2) |
222.58
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| Number of rings |
2
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| Number of atoms |
49
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| Chiral atoms |
3
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| H-bond acceptor |
9
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| H-bond donor |
8
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
29
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| Number of bonds |
50
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| Single bonds |
44
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| Rotatable single bonds |
9
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| Double bonds |
6
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
350.375
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| ASA (A2) |
669.7433306
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| VSA (A2) |
409.4933416
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| Density |
1.234134837
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| Diameter |
16
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| Dipole (debye) |
1.286304884
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| Globularity |
0.09779394986
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| Potential energy (kcal/mol) |
44.07345043
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| angle bend energy |
29.9652809
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| electrostatic energy |
-40.34915648
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| non-bond energy |
-5.340815895
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| out-of-plane energy |
0.1862099432
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| solvation energy |
-43.49112863
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| bond stretch-bend energy |
-1.026893808
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| torsion energy |
8.743805647
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| Van del Waals energy |
35.00834058
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Three-dimensionalizing operation
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| converted by |
CONCORD standalone
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| confirmed by |
InChI
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| judged as |
Completely same chiraliry
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