 |
3DMET: B00889
|
 |
|
|
|
| |
| Entry |
B00889 |
| Name |
4-Methylene-2-oxoglutarate |
| Formula |
C6H6O5 |
| Weight |
158.0215 |
| Canonical SMILES |
OC(=O)C(=C)CC(=O)C(=O)O |
| InChI |
1/C6H6O5/c1-3(5(8)9)2-4(7)6(10)11/h1-2H2,(H,8,9)(H,10,11) |
|
| |
|
2D and 3D structures/descriptors
|
|
| |
|
|
| 3D structure (visualized by Jmol) |
|
|
|
| |
|
2D descriptors
|
3D descriptors
|
| Formal charge |
0
|
| Weight |
158.1089961
|
| LogP(o/w) |
-0.477
|
| SlogP |
-0.329
|
| LogS |
-0.30131
|
| SMR |
3.40356
|
| TPSA (A2) |
91.67
|
| Number of rings |
0
|
| Number of atoms |
17
|
| Chiral atoms |
0
|
| H-bond acceptor |
5
|
| H-bond donor |
4
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
0
|
| Heavy atoms |
11
|
| Number of bonds |
16
|
| Single bonds |
12
|
| Rotatable single bonds |
4
|
| Double bonds |
4
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
130.125
|
| ASA (A2) |
324.7517327
|
| VSA (A2) |
166.5008801
|
| Density |
1.215054725
|
| Diameter |
6
|
| Dipole (debye) |
0.1958395236
|
| Globularity |
0.1089091074
|
| Potential energy (kcal/mol) |
17.61145935
|
| angle bend energy |
15.18684261
|
| electrostatic energy |
-10.30812713
|
| non-bond energy |
-1.309413668
|
| out-of-plane energy |
0.01516383214
|
| solvation energy |
-18.63209959
|
| bond stretch-bend energy |
0.2525682017
|
| torsion energy |
1.506478793
|
| Van del Waals energy |
8.998713461
|
|
|
Three-dimensionalizing operation
|
| converted by |
CONCORD standalone
|
| confirmed by |
InChI
|
| judged as |
Completely same chiraliry
|
|
