3DMET: B00379

Universal description

 
Entry B00379
Name acetylcholine; O-acetylcholine
Formula C7H16NO2
Weight 146.208
Canonical SMILES CC(=O)OCC[N+](C)(C)C
InChI 1/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
KEGG C01996
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 1
Weight 146.21
LogP(o/w) -0.259
SlogP 0.2557
LogS 0.22642
SMR 3.95324
TPSA (A2) 26.3
Number of rings 0
Number of atoms 26
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 1
   Aromatic atoms 0
    Heavy atoms 10
Number of bonds 25
   Single bonds 24
   Rotatable single bonds 3
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 164.125
ASA (A2) 361.293
VSA (A2) 199.646
Density 0.890845
Diameter 6
Dipole (debye) 1.97814
Globularity 0.159889
Potential energy (kcal/mol) 24.974
   angle bend energy 5.39291
   electrostatic energy 0.330004
   non-bond energy 17.4643
   out-of-plane energy 0.00710768
   solvation energy -61.466
   bond stretch-bend energy 0.808006
   torsion energy -1.72395
   Van del Waals energy 17.1343