3DMET: B01792

Universal description

 
Entry B01792
Name 3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholanate
Formula C24H38O5
Weight 406.272
Canonical SMILES Nc1nc(O)c2N=C(CO[P@](=O)([OH-])OP(=O)([OH-])[OH-])CNc2n1
InChI 1/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h14-15,17H,1-2H2,(H4,8,9,11,12,13)/q-3
COMPOUND C04643
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -3
Weight 352.116
LogP(o/w) -3.951
SlogP -4.5477
LogS -0.85905
SMR 6.45709
TPSA (A2) 200.23
Number of rings 2
Number of atoms 30
   Chiral atoms 1
   H-bond acceptor 5
   H-bond donor 3
   Acidic atoms 5
   Basic atoms 0
   Aromatic atoms 6
    Heavy atoms 22
Number of bonds 31
   Single bonds 24
   Rotatable single bonds 5
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 6
Volume (A3) 248.875
ASA (A2) 527.491
VSA (A2) 300.254
Density 1.42698
Diameter 12
Dipole (debye) 0
Globularity 0.052309
Potential energy (kcal/mol) -82.6217
   angle bend energy 56.7938
   electrostatic energy -266.393
   non-bond energy -243.324
   out-of-plane energy 68.5427
   solvation energy -681.778
   bond stretch-bend energy -2.24011
   torsion energy 16.5025
   Van del Waals energy 23.0683

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry