3DMET: B02744

Universal description

 
Entry B02744
Name calligonine; elaeagnine; tetrahydroharman
Formula C12H14N2
Weight 186.256
Canonical SMILES C[C@H]1NCCc2c1[nH]c3ccccc23
InChI 1/C12H14N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13-14H,6-7H2,1H3/t8-/m1/s1
KEGG C09089
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 186.258
LogP(o/w) 2.383
SlogP 2.47007
LogS -2.07928
SMR 5.85314
TPSA (A2) 27.82
Number of rings 3
Number of atoms 28
   Chiral atoms 1
   H-bond acceptor 1
   H-bond donor 2
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 9
    Heavy atoms 14
Number of bonds 30
   Single bonds 20
   Rotatable single bonds 0
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 10
Volume (A3) 196.375
ASA (A2) 397.764
VSA (A2) 220.524
Density 0.948481
Diameter 6
Dipole (debye) 0.559596
Globularity 0.0490215
Potential energy (kcal/mol) 23.1157
   angle bend energy 4.89129
   electrostatic energy 2.14392
   non-bond energy 24.6622
   out-of-plane energy 0.0207195
   solvation energy -10.4657
   bond stretch-bend energy -0.69653
   torsion energy -8.89997
   Van del Waals energy 22.5183