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3DMET: B01201
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| Entry |
B01201 |
| Name |
Riboflavin; Lactoflavin; 7,8-Dimethyl-10-ribitylisoalloxazine; Vitamin B2 |
| Formula |
C17H20N4O6 |
| Weight |
376.138 |
| Canonical SMILES |
Cc1cc2nc3c(=O)[nH]c(=O)nc3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C |
| InChI |
1/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m1/s1 |
| CASRN® |
83-88-5 |
| COMPOUND |
C00255 |
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2D and 3D structures/descriptors
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| 2D Structure |
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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 |
376.369
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| LogP(o/w) |
-1.212
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| SlogP |
-1.08076
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| LogS |
-3.08259
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| SMR |
9.64369
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| TPSA (A2) |
155.05
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| Number of rings |
3
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| Number of atoms |
47
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| Chiral atoms |
3
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| H-bond acceptor |
8
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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 |
6
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| Heavy atoms |
27
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| Number of bonds |
49
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| Single bonds |
39
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| Rotatable single bonds |
5
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| Double bonds |
4
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| Triple bonds |
0
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| Aromatic bonds |
6
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| Volume (A3) |
331.25
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| ASA (A2) |
596.413
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| VSA (A2) |
368.842
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| Density |
1.13621
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| Diameter |
11
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| Dipole (debye) |
0
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| Globularity |
0.0760114
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| Potential energy (kcal/mol) |
92.9602
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| angle bend energy |
24.571
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| electrostatic energy |
-9.36564
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| non-bond energy |
42.7385
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| out-of-plane energy |
0.0125513
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| solvation energy |
-34.6997
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| bond stretch-bend energy |
-0.00747686
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| torsion energy |
10.9159
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| Van del Waals energy |
52.1042
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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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| status |
Completely same chiraliry
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