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3DMET: B05618
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| Entry |
B05618 |
| Name |
Aminofructose 6-phosphate; Amino-D-fructose 6-phosphate |
| Formula |
C6H14NO8P |
| Weight |
259.0457 |
| Canonical SMILES |
N[C@H]1[C@H](O)[C@@H](COP(=O)(O)O)OC1(O)CO |
| InChI |
1/C6H14NO8P/c7-5-4(9)3(1-14-16(11,12)13)15-6(5,10)2-8/h3-5,8-10H,1-2,7H2,(H2,11,12,13)/t3-,4-,5+,6u/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 |
259.1509957
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| LogP(o/w) |
-3.559
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| SlogP |
-4.2066
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| LogS |
1.39324
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| SMR |
4.82004
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| TPSA (A2) |
162.7
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| Number of rings |
1
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| Number of atoms |
30
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| Chiral atoms |
4
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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 |
30
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| Single bonds |
30
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| Rotatable single bonds |
4
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| Double bonds |
0
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
196
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| ASA (A2) |
435.6328748
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| VSA (A2) |
246.7252142
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| Density |
1.322198959
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| Diameter |
8
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| Dipole (debye) |
0.8511605613
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| Globularity |
0.1486488686
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| Potential energy (kcal/mol) |
7.742694475
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| angle bend energy |
29.16427836
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| electrostatic energy |
-26.58903978
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| non-bond energy |
-14.70485287
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| out-of-plane energy |
0
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| solvation energy |
-34.80797165
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| bond stretch-bend energy |
0.06705314612
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| torsion energy |
-17.77682345
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| Van del Waals energy |
11.88418691
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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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