3DMET: B04623

Universal description

 
Entry B04623
Name Rhodomycin D
Formula C28H31NO11
Weight 557.19
Canonical SMILES OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChI 1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1
COMPOUND C12426
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 180.156
LogP(o/w) -2.932
SlogP -3.2214
LogS 1.24995
SMR 3.5986
TPSA (A2) 110.38
Number of rings 1
Number of atoms 24
   Chiral atoms 5
   H-bond acceptor 6
   H-bond donor 5
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 12
Number of bonds 24
   Single bonds 24
   Rotatable single bonds 1
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 153.25
ASA (A2) 348.182
VSA (A2) 188.94
Density 1.17557
Diameter 6
Dipole (debye) 0
Globularity 0.110248
Potential energy (kcal/mol) 59.141
   angle bend energy 8.25868
   electrostatic energy 20.848
   non-bond energy 30.1433
   out-of-plane energy 0
   solvation energy -24.2369
   bond stretch-bend energy 0.97863
   torsion energy 14.6123
   Van del Waals energy 9.29522

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry