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3DMET: B05619
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| Entry |
B05619 |
| Name |
Iminoerythrose 4-phosphate; Imino-D-erythrose 4-phosphate |
| Formula |
C4H10NO6P |
| Weight |
199.0246 |
| Canonical SMILES |
OC(COP(=O)(O)O)C(O)C=N |
| InChI |
1/C4H10NO6P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-7H,2H2,(H2,8,9,10) |
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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 |
199.0989972
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| LogP(o/w) |
-2.608
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| SlogP |
-2.60313
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| LogS |
0.99619
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| SMR |
3.81069
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| TPSA (A2) |
131.07
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| Number of rings |
0
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| Number of atoms |
22
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| Chiral atoms |
2
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| H-bond acceptor |
7
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| H-bond donor |
6
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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 |
12
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| Number of bonds |
21
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| Single bonds |
20
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| Rotatable single bonds |
5
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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) |
150.625
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| ASA (A2) |
379.9996089
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| VSA (A2) |
198.3116714
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| Density |
1.32181907
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| Diameter |
7
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| Dipole (debye) |
0.7923386236
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| Globularity |
0.05941633935
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| Potential energy (kcal/mol) |
-37.63382474
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| angle bend energy |
24.05406993
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| electrostatic energy |
-42.2987084
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| non-bond energy |
-37.16959351
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| out-of-plane energy |
0.00386076775
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| solvation energy |
-38.94411402
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| bond stretch-bend energy |
-0.8865766919
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| torsion energy |
-29.12052056
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| Van del Waals energy |
5.129114886
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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 |
Undefined chiral atoms
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