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3DMET: B02099
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| Entry |
B02099 |
| Name |
2-Deoxy-5-keto-D-gluconic acid 6-phosphate; DKHP |
| Formula |
C6H11O9P |
| Weight |
258.0141 |
| Canonical SMILES |
O[C@H](CC(=O)O)[C@H](O)C(=O)COP(=O)(O)O |
| InChI |
1/C6H11O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3,6-7,11H,1-2H2,(H,9,10)(H2,12,13,14)/t3-,6+/m1/s1 |
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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 |
258.1189954
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| LogP(o/w) |
-3.289
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| SlogP |
-3.2089
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| LogS |
1.02039
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| SMR |
4.6583
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| TPSA (A2) |
161.59
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| Number of rings |
0
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| Number of atoms |
27
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| Chiral atoms |
2
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| H-bond acceptor |
9
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| H-bond donor |
7
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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 |
16
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| Number of bonds |
26
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| Single bonds |
24
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| Rotatable single bonds |
7
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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) |
190.875
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| ASA (A2) |
433.410692
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| VSA (A2) |
238.6314575
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| Density |
1.352293362
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| Diameter |
9
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| Dipole (debye) |
1.842746253
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| Globularity |
0.06922716561
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| Potential energy (kcal/mol) |
-46.03000336
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| angle bend energy |
24.38701929
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| electrostatic energy |
-55.04243892
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| non-bond energy |
-45.05416355
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| out-of-plane energy |
0.006696818861
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| solvation energy |
-44.59556333
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| bond stretch-bend energy |
-0.3393429128
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| torsion energy |
-31.39907776
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| Van del Waals energy |
9.988275372
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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 |
Completely same chiraliry
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