3DMET: B01134

Universal description

 
Entry B01134
Name S-Adenosyl-L-homocysteine; S-Adenosylhomocysteine
Formula C14H20N6O5S
Weight 384.122
Canonical SMILES *[NH+](*)[C@H](C(=O)[OH-])C(*)(*)C(*)(*)SC(*)(*)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
InChI 1/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2/t4-/m0/s1
CASRN® 979-92-0
COMPOUND C00021
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 384.417
LogP(o/w) -1.79794
SlogP -3.3931
LogS 1.02093
SMR 8.93961
TPSA (A2) 187.08
Number of rings 3
Number of atoms 46
   Chiral atoms 5
   H-bond acceptor 6
   H-bond donor 3
   Acidic atoms 2
   Basic atoms 1
   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) 329.875
ASA (A2) 638.832
VSA (A2) 387.896
Density 1.14092
Diameter 14
Dipole (debye) 0
Globularity 0.0430548
Potential energy (kcal/mol) 129.666
   angle bend energy 25.9471
   electrostatic energy -49.3635
   non-bond energy -27.8618
   out-of-plane energy 41.7739
   solvation energy -102.746
   bond stretch-bend energy -1.02406
   torsion energy 24.8475
   Van del Waals energy 21.5017

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry