3DMET: B04637

Universal description

 
Entry B04637
Name Fridamycin E
Formula C19H16O7
Weight 356.09
Canonical SMILES C[C@](O)(CC(=O)[OH-])Cc1ccc2C(=O)c3c(O)cccc3C(=O)c2c1O
InChI 1/C19H16O7/c1-19(26,8-13(21)22)7-9-5-6-11-15(16(9)23)18(25)10-3-2-4-12(20)14(10)17(11)24/h2-6,20-21,23,26H,7-8H2,1H3/q-1/t19-/m1/s1
COMPOUND C12451
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -1
Weight 355.322
LogP(o/w) 2.15
SlogP 0.30667
LogS -3.45901
SMR 8.70304
TPSA (A2) 134.96
Number of rings 3
Number of atoms 41
   Chiral atoms 1
   H-bond acceptor 5
   H-bond donor 3
   Acidic atoms 2
   Basic atoms 0
   Aromatic atoms 12
    Heavy atoms 26
Number of bonds 43
   Single bonds 28
   Rotatable single bonds 4
   Double bonds 3
   Triple bonds 0
   Aromatic bonds 12
Volume (A3) 310.5
ASA (A2) 548.311
VSA (A2) 335.587
Density 1.1476
Diameter 12
Dipole (debye) 0
Globularity 0.10213
Potential energy (kcal/mol) 36.202
   angle bend energy 20.7879
   electrostatic energy -64.5778
   non-bond energy -1.42997
   out-of-plane energy 0.0161613
   solvation energy -115.964
   bond stretch-bend energy -2.22454
   torsion energy 5.34409
   Van del Waals energy 63.1478

Three-dimensionalizing operation

converted by CORINA
confirmed by InChI
status Completely same chiraliry