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3DMET: B02084
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| Entry |
B02084 |
| Name |
Clavulanate-9-aldehyde |
| Formula |
C8H7NO5 |
| Weight |
197.0324 |
| Canonical SMILES |
OC(=O)[C@@H]/1N2[C@@H](CC2=O)O\C1=C\C=O |
| InChI |
1/C8H7NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1-2,6-7H,3H2,(H,12,13)/b4-1+/t6-,7-/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 |
197.1459954
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| LogP(o/w) |
-0.744
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| SlogP |
-0.889
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| LogS |
-0.33807
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| SMR |
4.19068
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| TPSA (A2) |
83.91
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| Number of rings |
2
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| Number of atoms |
21
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| Chiral atoms |
2
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| H-bond acceptor |
5
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| H-bond donor |
2
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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 |
14
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| Number of bonds |
22
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| Single bonds |
18
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| Rotatable single bonds |
2
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| Double bonds |
4
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
159.125
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| ASA (A2) |
357.567541
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| VSA (A2) |
189.7592246
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| Density |
1.238937914
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| Diameter |
7
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| Dipole (debye) |
0.6724353306
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| Globularity |
0.1847653804
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| Potential energy (kcal/mol) |
59.77204376
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| angle bend energy |
46.36104736
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| electrostatic energy |
-11.58728212
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| non-bond energy |
-3.807169695
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| out-of-plane energy |
8.136743986
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| solvation energy |
-20.0777407
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| bond stretch-bend energy |
-0.561630635
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| torsion energy |
5.534302989
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| Van del Waals energy |
7.780112426
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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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