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3DMET: B02105
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| Entry |
B02105 |
| Name |
3'-Keto-3'-deoxy-AMP |
| Formula |
C10H12N5O7P |
| Weight |
345.0474 |
| Canonical SMILES |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(=O)(O)O)C(=O)[C@H]3O |
| InChI |
1/C10H12N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,7,10,17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,7-,10-/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 |
345.2079947
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| LogP(o/w) |
-3.07794
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| SlogP |
-2.6295
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| LogS |
-1.28415
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| SMR |
7.20798
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| TPSA (A2) |
182.91
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| Number of rings |
3
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| Number of atoms |
35
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| Chiral atoms |
3
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| H-bond acceptor |
10
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| H-bond donor |
5
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
9
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| Heavy atoms |
23
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| Number of bonds |
37
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| Single bonds |
26
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| Rotatable single bonds |
4
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| Double bonds |
1
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| Triple bonds |
0
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| Aromatic bonds |
10
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| Volume (A3) |
262.25
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| ASA (A2) |
532.6720775
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| VSA (A2) |
309.5079138
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| Density |
1.316331725
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| Diameter |
11
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| Dipole (debye) |
0.8402637538
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| Globularity |
0.07969723484
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| Potential energy (kcal/mol) |
31.1809463
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| angle bend energy |
35.05581169
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| electrostatic energy |
-51.41201733
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| non-bond energy |
-33.74333212
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| out-of-plane energy |
40.98140491
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| solvation energy |
-34.98317554
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| bond stretch-bend energy |
-0.4717997473
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| torsion energy |
-22.9269987
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| Van del Waals energy |
17.66868521
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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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