3DMET: B04411

Universal description

 
Entry B04411
Name 4,21-Dehydrocorynantheine aldehyde
Formula C21H23N2O3
Weight 351.171
Canonical SMILES COC(=O)/C(=C\O)/[C@H]1C[C@@H]2[N+](=C[C@@H]1C=C)CCc3c2[nH]c4ccccc34
InChI 1/C21H22N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,11-13,16,19,22H,1,8-10H2,2H3/p+1/t13-,16-,19-/m0/s1
CASRN® 85925-15-1
COMPOUND C11679
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 1
Weight 351.426
LogP(o/w) 2.574
SlogP 3.38087
LogS -2.95418
SMR 10.0568
TPSA (A2) 65.33
Number of rings 4
Number of atoms 49
   Chiral atoms 3
   H-bond acceptor 2
   H-bond donor 2
   Acidic atoms 0
   Basic atoms 1
   Aromatic atoms 9
    Heavy atoms 26
Number of bonds 52
   Single bonds 38
   Rotatable single bonds 3
   Double bonds 4
   Triple bonds 0
   Aromatic bonds 10
Volume (A3) 347.125
ASA (A2) 581.583
VSA (A2) 374.282
Density 1.01239
Diameter 11
Dipole (debye) 2.98977
Globularity 0.170658
Potential energy (kcal/mol) 192147
   angle bend energy 192097
   electrostatic energy -192081
   non-bond energy 192122
   out-of-plane energy 192080
   solvation energy 192011
   bond stretch-bend energy 192079
   torsion energy 192082
   Van del Waals energy 192123

Three-dimensionalizing operation

converted by CORINA
confirmed by InChI
status Completely same chiraliry