3DMET: B05198

Universal description

 
Entry B05198
Name chenodeoxycholoyl-CoA; 3α,7α-Dihydroxy-5β-cholanoyl-coA
Formula C45H74N7O19P3S
Weight 1142.09
Canonical SMILES C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@H]4CC[C@H]5[C@@H]6[C@H](O)C[C@@H]7C[C@H](O)CC[C@]7(C)[C@H]6CC[C@@]45C
InChI 1/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25+,26-,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45+/m1/s1
KEGG C05337
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 1142.1
LogP(o/w) -0.03994
SlogP -0.0435
LogS -9.35709
SMR 26.6162
TPSA (A2) 404.09
Number of rings 7
Number of atoms 149
   Chiral atoms 17
   H-bond acceptor 21
   H-bond donor 14
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 9
    Heavy atoms 75
Number of bonds 155
   Single bonds 142
   Rotatable single bonds 23
   Double bonds 3
   Triple bonds 0
   Aromatic bonds 10
Volume (A3) 979.25
ASA (A2) 1441.1
VSA (A2) 1058.02
Density 1.16631
Diameter 39
Dipole (debye) 1.65443
Globularity 0.0298727
Potential energy (kcal/mol) 362738
   angle bend energy 362839
   electrostatic energy -363024
   non-bond energy 362668
   out-of-plane energy 362782
   solvation energy 362836
   bond stretch-bend energy 362782
   torsion energy 362773
   Van del Waals energy 362910