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3DMET: B01383
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| Entry |
B01383 |
| Name |
Orotidine 5'-phosphate; Orotidylic acid |
| Formula |
C10H13N2O11P |
| Weight |
368.026 |
| Canonical SMILES |
C[C@@](O)(CCOP(=O)([OH-])[OH-])CC(=O)[OH-] |
| InChI |
1/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h7,9-11H,2-4H2,1H3/q-3/t6-/m1/s1 |
| CASRN® |
2149-82-8 |
| COMPOUND |
C01103 |
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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 |
225.113
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| LogP(o/w) |
-1.401
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| SlogP |
-3.9574
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| LogS |
0.21673
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| SMR |
3.77368
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| TPSA (A2) |
120.8
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| Number of rings |
0
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| Number of atoms |
24
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| Chiral atoms |
1
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| H-bond acceptor |
2
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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 |
14
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| Number of bonds |
23
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| Single bonds |
22
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| Rotatable single bonds |
6
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| Double bonds |
1
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
181.625
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| ASA (A2) |
412.227
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| VSA (A2) |
228.929
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| Density |
1.25609
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| Diameter |
8
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| Dipole (debye) |
0
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| Globularity |
0.0812117
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| Potential energy (kcal/mol) |
-159.214
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| angle bend energy |
30.5989
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| electrostatic energy |
-217.343
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| non-bond energy |
-207.869
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| out-of-plane energy |
0.00137921
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| solvation energy |
-440.088
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| bond stretch-bend energy |
-4.14032
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| torsion energy |
5.67147
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| Van del Waals energy |
9.47338
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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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