3DMET: B04637

Universal description

 
Entry B04637
Name Fridamycin E
Formula C19H16O7
Weight 356.09
Canonical SMILES C[C@](O)(CC(=O)O)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/h2-6,20,23,26H,7-8H2,1H3,(H,21,22)/t19-/m1/s1
CASRN® ND
COMPOUND C12451
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 356.33
LogP(o/w) 2.029
SlogP 1.64137
LogS -3.19856
SMR 8.96592
TPSA (A2) 132.13
Number of rings 3
Number of atoms 42
   Chiral atoms 1
   H-bond acceptor 7
   H-bond donor 5
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 12
    Heavy atoms 26
Number of bonds 44
   Single bonds 29
   Rotatable single bonds 4
   Double bonds 3
   Triple bonds 0
   Aromatic bonds 12
Volume (A3) 306
ASA (A2) 540.543
VSA (A2) 331.406
Density 1.16448
Diameter 12
Dipole (debye) 0.240361
Globularity 0.0449039
Potential energy (kcal/mol) 43.3813
   angle bend energy 10.4633
   electrostatic energy -43.8893
   non-bond energy 22.5937
   out-of-plane energy 0.0943449
   solvation energy -14.4918
   bond stretch-bend energy 1.89157
   torsion energy 3.23061
   Van del Waals energy 66.483

Three-dimensionalizing operation

converted by CORINA
confirmed by InChI
status Completely same chiraliry