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3DMET: B05617
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| Entry |
B05617 |
| Name |
Kanosamine 6-phosphate; D-Kanosamine 6-phosphate |
| Formula |
C6H14NO8P |
| Weight |
259.0457 |
| Canonical SMILES |
N[C@@H]1[C@@H](O)C(O)O[C@H](COP(=O)(O)O)[C@H]1O |
| InChI |
1/C6H14NO8P/c7-3-4(8)2(1-14-16(11,12)13)15-6(10)5(3)9/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3+,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) |
-4.041
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| SlogP |
-4.2082
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| LogS |
1.56847
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| SMR |
4.81784
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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 |
5
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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 |
3
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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) |
194.75
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| ASA (A2) |
424.0654502
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| VSA (A2) |
243.976845
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| Density |
1.330685474
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| Diameter |
8
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| Dipole (debye) |
0.324229197
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| Globularity |
0.07186277819
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| Potential energy (kcal/mol) |
-12.06508697
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| angle bend energy |
26.50178897
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| electrostatic energy |
-37.47822614
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| non-bond energy |
-25.18869272
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| out-of-plane energy |
0
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| solvation energy |
-43.50666471
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| bond stretch-bend energy |
0.1901861234
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| torsion energy |
-24.71491242
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| Van del Waals energy |
12.28953342
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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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