3DMET: B02865

Universal description

 
Entry B02865
Name Tetrahydroharmine
Formula C13H16N2O
Weight 216.126
Canonical SMILES COc1cc2CCn3c(cc4c(cncc4c3=O)[C@@H](C)O)-c2cc1O
InChI 1/C19H18N2O4/c1-10(22)14-8-20-9-15-13(14)6-16-12-7-17(23)18(25-2)5-11(12)3-4-21(16)19(15)24/h5-10,22-23H,3-4H2,1-2H3/t10-/m1/s1
CASRN® 17019-01-1
COMPOUND C09243
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 338.363
LogP(o/w) 2.099
SlogP 2.45457
LogS -2.59908
SMR 9.22521
TPSA (A2) 82.89
Number of rings 4
Number of atoms 43
   Chiral atoms 1
   H-bond acceptor 5
   H-bond donor 2
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 12
    Heavy atoms 25
Number of bonds 46
   Single bonds 32
   Rotatable single bonds 2
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 12
Volume (A3) 315.75
ASA (A2) 561.224
VSA (A2) 344.168
Density 1.07162
Diameter 11
Dipole (debye) 0
Globularity 0.0494078
Potential energy (kcal/mol) 80.248
   angle bend energy 13.8484
   electrostatic energy -15.0399
   non-bond energy 44.8534
   out-of-plane energy 0.0366079
   solvation energy -23.746
   bond stretch-bend energy 3.50355
   torsion energy 7.33788
   Van del Waals energy 59.8933

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry