3DMET: B01134

Universal description

 
Entry B01134
Name S-Adenosyl-L-homocysteine; S-Adenosylhomocysteine
Formula C14H20N6O5S
Weight 384.122
Canonical SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(=O)O
InChI 1/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
CASRN® 979-92-0
COMPOUND C00021
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 384.417
LogP(o/w) -4.31767
SlogP -1.3416
LogS -2.04607
SMR 9.33242
TPSA (A2) 182.63
Number of rings 3
Number of atoms 46
   Chiral atoms 5
   H-bond acceptor 9
   H-bond donor 6
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 9
    Heavy atoms 26
Number of bonds 48
   Single bonds 37
   Rotatable single bonds 7
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 10
Volume (A3) 329.625
ASA (A2) 638.418
VSA (A2) 387.893
Density 1.16623
Diameter 14
Dipole (debye) 1.06353
Globularity 0.0430575
Potential energy (kcal/mol) 150.582
   angle bend energy 20.5157
   electrostatic energy 20.1979
   non-bond energy 47.8435
   out-of-plane energy 41.7676
   solvation energy -48.8739
   bond stretch-bend energy 0.839741
   torsion energy 23.0301
   Van del Waals energy 27.6456

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry