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3DMET: B01811
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| Entry |
B01811 |
| Name |
(1-Ribosylimidazole)-4-acetate |
| Formula |
C10H14N2O6 |
| Weight |
258.0852 |
| Canonical SMILES |
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc(CC(=O)O)c2 |
| InChI |
1/C10H14N2O6/c13-3-6-8(16)9(17)10(18-6)12-2-5(11-4-12)1-7(14)15/h2,4,6,8-10,13,16-17H,1,3H2,(H,14,15)/t6-,8-,9-,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 |
258.2299943
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| LogP(o/w) |
-2.198
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| SlogP |
-1.78283
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| LogS |
0.36851
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| SMR |
5.66872
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| TPSA (A2) |
125.04
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| Number of rings |
2
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| Number of atoms |
32
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| Chiral atoms |
4
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| H-bond acceptor |
7
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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 |
5
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| Heavy atoms |
18
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| Number of bonds |
33
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| Single bonds |
27
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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 |
5
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| Volume (A3) |
220.75
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| ASA (A2) |
470.6337549
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| VSA (A2) |
265.5111007
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| Density |
1.1697848
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| Diameter |
10
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| Dipole (debye) |
1.433094608
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| Globularity |
0.06404753197
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| Potential energy (kcal/mol) |
75.87787272
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| angle bend energy |
17.19344839
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| electrostatic energy |
17.9181886
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| non-bond energy |
28.79830757
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| out-of-plane energy |
0.02415798597
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| solvation energy |
-35.03511515
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| bond stretch-bend energy |
-0.2932259647
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| torsion energy |
17.89999357
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| Van del Waals energy |
10.88011897
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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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