3DMET: B04619

Universal description

 
Entry B04619
Name Aklanonic acid methyl ester
Formula C22H18O8
Weight 410.1
Canonical SMILES Cc1cc2nc3c(=O)[nH]c(=O)nc3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO[P@](=O)([OH-])O[P@@](=O)([OH-])OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
InChI 1/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41,44,46H,5-7H2,1-2H3,(H2,28,29,30)(H,34,42,43)/q-2/t14-,15+,16-,19-,20-,21-,26-/m1/s1
COMPOUND C12422
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -2
Weight 783.541
LogP(o/w) -4.55294
SlogP -5.09006
LogS -4.72065
SMR 17.195
TPSA (A2) 350.1
Number of rings 6
Number of atoms 84
   Chiral atoms 9
   H-bond acceptor 15
   H-bond donor 7
   Acidic atoms 4
   Basic atoms 0
   Aromatic atoms 15
    Heavy atoms 53
Number of bonds 89
   Single bonds 69
   Rotatable single bonds 13
   Double bonds 4
   Triple bonds 0
   Aromatic bonds 16
Volume (A3) 616.25
ASA (A2) 1084.03
VSA (A2) 693.39
Density 1.27474
Diameter 24
Dipole (debye) 0
Globularity 0.0453624
Potential energy (kcal/mol) 72.292
   angle bend energy 82.6941
   electrostatic energy -209.607
   non-bond energy -124.092
   out-of-plane energy 40.6537
   solvation energy -296.911
   bond stretch-bend energy -0.453429
   torsion energy 38.1533
   Van del Waals energy 85.5143

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry