3DMET: B02701

Universal description

 
Entry B02701
Name (-)-apparicine
Formula C18H20N2
Weight 264.369
Canonical SMILES C/C=C\1/CN2CC[C@@H]1C(=C)c3[nH]c4ccccc4c3C2
InChI 1/C18H20N2/c1-3-13-10-20-9-8-14(13)12(2)18-16(11-20)15-6-4-5-7-17(15)19-18/h3-7,14,19H,2,8-11H2,1H3/b13-3-/t14-/m1/s1
KEGG C09036
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 264.372
LogP(o/w) 3.404
SlogP 4.2293
LogS -3.27068
SMR 8.46787
TPSA (A2) 19.03
Number of rings 4
Number of atoms 40
   Chiral atoms 1
   H-bond acceptor 1
   H-bond donor 1
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 9
    Heavy atoms 20
Number of bonds 43
   Single bonds 31
   Rotatable single bonds 0
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 10
Volume (A3) 279.125
ASA (A2) 492.867
VSA (A2) 300.689
Density 0.947146
Diameter 9
Dipole (debye) 0.278125
Globularity 0.0930173
Potential energy (kcal/mol) 2095.14
   angle bend energy 2025.22
   electrostatic energy -1947.17
   non-bond energy 1999.62
   out-of-plane energy 1941.64
   solvation energy 1932.84
   bond stretch-bend energy 1939.08
   torsion energy 1941.01
   Van del Waals energy 2005.18