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3DMET: B00422
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| Entry |
B00422 |
| Name |
Phosphocreatine; N-Phosphocreatine; Creatine phosphate |
| Formula |
C4H10N3O5P |
| Weight |
211.036 |
| Canonical SMILES |
CN(CC(=O)[OH-])C(=[NH2]P(=O)([OH-])[OH-])N |
| InChI |
1/C4H11N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h6,8,10-11H,2,5H2,1H3/q-3/b6-4+ |
| CASRN® |
67-07-2 |
| COMPOUND |
C02305 |
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2D and 3D structures/descriptors
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| 2D Structure |
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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 |
-3
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| Weight |
208.09
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| LogP(o/w) |
-1.45
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| SlogP |
-5.2587
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| LogS |
0.45917
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| SMR |
3.61794
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| TPSA (A2) |
132.96
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| Number of rings |
0
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| Number of atoms |
20
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| Chiral atoms |
0
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| H-bond acceptor |
1
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| H-bond donor |
1
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| Acidic atoms |
5
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
13
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| Number of bonds |
19
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| Single bonds |
17
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| Rotatable single bonds |
4
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| Double bonds |
2
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
159.75
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| ASA (A2) |
372.103
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| VSA (A2) |
203.863
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| Density |
1.32153
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| Diameter |
7
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| Dipole (debye) |
0
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| Globularity |
0.120936
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| Potential energy (kcal/mol) |
-210.447
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| angle bend energy |
34.2844
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| electrostatic energy |
-279.164
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| non-bond energy |
-263.867
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| out-of-plane energy |
0.0249942
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| solvation energy |
-585.47
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| bond stretch-bend energy |
-4.79683
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| torsion energy |
3.43779
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| Van del Waals energy |
15.2973
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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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| status |
Completely same chiraliry
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