 |
3DMET: B00019
|
 |
|
|
|
| |
| Entry |
B00019 |
| Name |
Phosphoenolpyruvate; Phosphoenolpyruvic acid; PEP |
| Formula |
C3H5O6P |
| Weight |
167.982 |
| Canonical SMILES |
[OH-]C(=O)C(=C)OP(=O)([OH-])[OH-] |
| InChI |
1/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h4,6-7H,1H2/q-3 |
| CASRN® |
138-08-9 |
| COMPOUND |
C00074 |
|
| |
|
2D and 3D structures/descriptors
|
|
| |
| 2D Structure |
|
|
| 3D structure (visualized by Jmol) |
|
|
|
| |
|
2D descriptors
|
3D descriptors
|
| Formal charge |
-3
|
| Weight |
165.017
|
| LogP(o/w) |
-0.986
|
| SlogP |
-3.9749
|
| LogS |
-0.01491
|
| SMR |
2.2152
|
| TPSA (A2) |
100.57
|
| Number of rings |
0
|
| Number of atoms |
12
|
| Chiral atoms |
0
|
| H-bond acceptor |
1
|
| H-bond donor |
0
|
| Acidic atoms |
5
|
| Basic atoms |
0
|
| Aromatic atoms |
0
|
| Heavy atoms |
10
|
| Number of bonds |
11
|
| Single bonds |
9
|
| Rotatable single bonds |
3
|
| Double bonds |
2
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
115.125
|
| ASA (A2) |
299.033
|
| VSA (A2) |
152.486
|
| Density |
1.45964
|
| Diameter |
5
|
| Dipole (debye) |
0
|
| Globularity |
0.127091
|
| Potential energy (kcal/mol) |
-59.2672
|
| angle bend energy |
30.2697
|
| electrostatic energy |
-115.489
|
| non-bond energy |
-107.316
|
| out-of-plane energy |
0.000807797
|
| solvation energy |
-653.143
|
| bond stretch-bend energy |
-3.02619
|
| torsion energy |
6.54329
|
| Van del Waals energy |
8.17328
|
|
|
Three-dimensionalizing operation
|
| converted by |
CONCORD standalone
|
| confirmed by |
InChI
|
| status |
Completely same chiraliry
|
|