3DMET: B01201

Universal description

 
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
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 376.369
LogP(o/w) -1.212
SlogP -1.08076
LogS -3.08259
SMR 9.64369
TPSA (A2) 155.05
Number of rings 3
Number of atoms 47
   Chiral atoms 3
   H-bond acceptor 8
   H-bond donor 5
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 6
    Heavy atoms 27
Number of bonds 49
   Single bonds 39
   Rotatable single bonds 5
   Double bonds 4
   Triple bonds 0
   Aromatic bonds 6
Volume (A3) 331.25
ASA (A2) 596.413
VSA (A2) 368.842
Density 1.13621
Diameter 11
Dipole (debye) 0
Globularity 0.0760114
Potential energy (kcal/mol) 92.9602
   angle bend energy 24.571
   electrostatic energy -9.36564
   non-bond energy 42.7385
   out-of-plane energy 0.0125513
   solvation energy -34.6997
   bond stretch-bend energy -0.00747686
   torsion energy 10.9159
   Van del Waals energy 52.1042

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry