3DMET: B04792

Universal description

 
Entry B04792
Name FAD; flavin adenine dinucleotide
Formula C27H33N9O15P2
Weight 785.551
Canonical SMILES Cc1cc2nc3c(=O)[nH]c(=O)nc3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
InChI 1/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
KEGG C00016
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 785.557
LogP(o/w) -4.45294
SlogP -3.82606
LogS -4.57761
SMR 17.6388
TPSA (A2) 356.42
Number of rings 6
Number of atoms 86
   Chiral atoms 9
   H-bond acceptor 19
   H-bond donor 11
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 15
    Heavy atoms 53
Number of bonds 91
   Single bonds 71
   Rotatable single bonds 13
   Double bonds 4
   Triple bonds 0
   Aromatic bonds 16
Volume (A3) 615.375
ASA (A2) 1018.42
VSA (A2) 682.108
Density 1.27655
Diameter 24
Dipole (debye) 2.30211
Globularity 0.0671094
Potential energy (kcal/mol) -4.198
   angle bend energy 43.6294
   electrostatic energy -135.288
   non-bond energy -56.12
   out-of-plane energy 0.132094
   solvation energy -2.8413
   bond stretch-bend energy -0.365042
   torsion energy -1.92448
   Van del Waals energy 79.1675