3DMET: B04619

Universal description

 
Entry B04619
Name methyl aklanonate; aklanonic acid methyl ester; AAME; methyl [4,5-dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)-9,10-dihydroanthracen-2-yl]acetate
Formula C22H18O8
Weight 410.376
Canonical SMILES CCC(=O)/C=C(\O)/c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC(=O)OC
InChI 1/C22H18O8/c1-3-11(23)9-15(25)17-10(8-16(26)30-2)7-13-19(21(17)28)22(29)18-12(20(13)27)5-4-6-14(18)24/h4-7,9,24-25,28H,3,8H2,1-2H3/b15-9-
KEGG C12422
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 410.378
LogP(o/w) 3.149
SlogP 2.46667
LogS -4.29824
SMR 10.4702
TPSA (A2) 138.2
Number of rings 3
Number of atoms 48
   Chiral atoms 0
   H-bond acceptor 7
   H-bond donor 4
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 12
    Heavy atoms 30
Number of bonds 50
   Single bonds 33
   Rotatable single bonds 5
   Double bonds 5
   Triple bonds 0
   Aromatic bonds 12
Volume (A3) 359.375
ASA (A2) 625.974
VSA (A2) 390.321
Density 1.14192
Diameter 12
Dipole (debye) 1.75258
Globularity 0.0339092
Potential energy (kcal/mol) 63.8968
   angle bend energy 11.2059
   electrostatic energy -33.9253
   non-bond energy 41.7522
   out-of-plane energy 0.105487
   solvation energy -17.079
   bond stretch-bend energy 1.93189
   torsion energy 2.39449
   Van del Waals energy 75.6775