3DMET: B05198

Universal description

 
Entry B05198
Name Chenodeoxycholoyl-CoA; 3alpha,7alpha-Dihydroxy-5beta-cholanoyl-CoA
Formula C45H74N7O19P3S
Weight 1141.4
Canonical SMILES C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([OH-])O[P@@](=O)([OH-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([OH-])[OH-])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/h22-31,34,36-38,42,53-54,57-58,60-61,63,65H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H2,46,49,50)/q-4/t24-,25+,26-,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1
COMPOUND C05337
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -4
Weight 1138.07
LogP(o/w) -0.23994
SlogP -2.5715
LogS -9.64317
SMR 25.7287
TPSA (A2) 391.45
Number of rings 7
Number of atoms 145
   Chiral atoms 17
   H-bond acceptor 14
   H-bond donor 7
   Acidic atoms 7
   Basic atoms 0
   Aromatic atoms 9
    Heavy atoms 75
Number of bonds 151
   Single bonds 138
   Rotatable single bonds 23
   Double bonds 3
   Triple bonds 0
   Aromatic bonds 10
Volume (A3) 980.25
ASA (A2) 1284.84
VSA (A2) 1054.37
Density 1.16512
Diameter 39
Dipole (debye) 0
Globularity 0.0485737
Potential energy (kcal/mol) -168.496
   angle bend energy 98.8449
   electrostatic energy -489.054
   non-bond energy -367.12
   out-of-plane energy 0.116566
   solvation energy -798.661
   bond stretch-bend energy -6.47985
   torsion energy 56.5822
   Van del Waals energy 121.934

Three-dimensionalizing operation

converted by CORINA
confirmed by InChI
status Undefined chiral atoms