3DMET: B02865

Universal description

 
Entry B02865
Name tetrahydroharmine
Formula C13H16N2O
Weight 216.282
Canonical SMILES COc1ccc2c3CCN[C@H](C)c3[nH]c2c1
InChI 1/C13H16N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3/t8-/m1/s1
KEGG C09243
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 216.284
LogP(o/w) 2.376
SlogP 2.47867
LogS -2.12966
SMR 6.50834
TPSA (A2) 37.05
Number of rings 3
Number of atoms 32
   Chiral atoms 1
   H-bond acceptor 2
   H-bond donor 2
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 9
    Heavy atoms 16
Number of bonds 34
   Single bonds 24
   Rotatable single bonds 1
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 10
Volume (A3) 221.625
ASA (A2) 438.769
VSA (A2) 249.236
Density 0.975901
Diameter 8
Dipole (debye) 0.399298
Globularity 0.0317959
Potential energy (kcal/mol) 32.8983
   angle bend energy 11.4016
   electrostatic energy -0.448006
   non-bond energy 27.8854
   out-of-plane energy 0.0191058
   solvation energy -15.0177
   bond stretch-bend energy -0.723256
   torsion energy -8.89429
   Van del Waals energy 28.3334