CompChem-Database: details for selected entry

ChEBI184958 (99643)

FormulaC55H102O6
MW859.41
InChIKeyTXMWKTABZBAJCW-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms163
Number_Heavy_Atoms61
Number_Rings0
Number_Bonds162
Rotat_Bonds52
Unbranched_Chain19
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP20.73
logP17.5409
PSA78.9
MR269.406
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-480.42705
PM7_Total_Energy_ev-9909.72829
PM7_Electronic_Energy_ev-156049.80909
PM7_Dipole_Debye4.76558
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.633
PM7_LUMO_Energy_ev0.951
PM7_COSMO_Area_square_ang806.15
PM7_COSMO_Volue_cubic_ang1383.54
PM7_Electron_Affinity_ev-0.951
PM7_Ionization_Energy_ev9.633
PM7_Energy_Gap_ev10.584
PM7_Global_Hardness_ev5.292
PM7_Global_Softness_ev0.1889644746787604
PM7_Chemical_Potential_ev-4.341
PM7_Electronigativity_ev4.341
PM7_Back_Donation_Energy_ev-1.323
PM7_Electrophilicity_ev1.7804498299319729
OPENEYE_Name[(2~{R})-2-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-3-tetradecanoyloxy-propyl] icosanoate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
InChI1/C55H102O6/c1-4-7-10-13-16-19-22-24-26-27-29-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h17,20,25,28,52H,4-16,18-19,21-24,26-27,29-51H2,1-3H3
InChI_3D1S/C55H102O6/c1-4-7-10-13-16-19-22-24-26-27-29-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h17,20,25,28,52H,4-16,18-19,21-24,26-27,29-51H2,1-3H3/b20-17-,28-25-/t52-/m1/s1
AuxInfo1/0/N:10,8,9,19,17,18,27,25,26,33,20,32,38,12,37,42,3,41,46,1,45,48,11,50,2,52,51,4,49,47,13,43,44,21,39,40,28,35,36,34,29,30,31,22,23,24,14,15,16,53,54,55,5,6,7,56,57,58,59,60,61/rA:163cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17s20;s18;s19;s21;s22;s23;s24;s26;s27;s28s31;s29;s30;s32;s33;s35;s36;s37;s38;s39;s40;s41s43;s42;s44;s46;s47;s48;s49;s50s51;;;s53s54;d5;d6;d7;s5s53;s6s54;s7s55;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.866,4.2321,0;8.134,-.7679,0;7.5,2.5981,0;2,-5.1962,0;9.866,17.2321,0;8.134,-19.7679,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9.866,5.2321,0;8.134,-1.7679,0;6.5,2.5981,0;1.5,-4.3301,0;9.866,16.2321,0;8.134,-18.7679,0;.5,-2.5981,0;1.5,2.5981,0;9.866,6.2321,0;8.134,-2.7679,0;5.5,2.5981,0;1,-3.4641,0;9.866,15.2321,0;8.134,-17.7679,0;2.5,2.5981,0;9.866,7.2321,0;8.134,-3.7679,0;4.5,2.5981,0;9.866,14.2321,0;8.134,-16.7679,0;3.5,2.5981,0;9.866,8.2321,0;8.134,-4.7679,0;9.866,13.2321,0;8.134,-15.7679,0;9.866,9.2321,0;8.134,-5.7679,0;9.866,12.2321,0;8.134,-14.7679,0;9.866,10.2321,0;8.134,-6.7679,0;9.866,11.2321,0;8.134,-13.7679,0;8.134,-7.7679,0;8.134,-12.7679,0;8.134,-8.7679,0;8.134,-11.7679,0;8.134,-9.7679,0;8.134,-10.7679,0;9,2.7321,0;9,.7321,0;9,1.7321,0;10.7321,3.7321,0;7.268,-.2679,0;8,3.4641,0;9,3.7321,0;9,-.2679,0;8,1.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;10.366,17.2321,0;9.366,17.2321,0;9.866,17.7321,0;7.634,-19.7679,0;8.634,-19.7679,0;8.134,-20.2679,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.366,5.2321,0;9.366,5.2321,0;7.634,-1.7679,0;8.634,-1.7679,0;6.5,3.0981,0;6.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;9.366,16.2321,0;10.366,16.2321,0;8.634,-18.7679,0;7.634,-18.7679,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;10.366,6.2321,0;9.366,6.2321,0;7.634,-2.7679,0;8.634,-2.7679,0;5.5,3.0981,0;5.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;9.366,15.2321,0;10.366,15.2321,0;8.634,-17.7679,0;7.634,-17.7679,0;2.5,2.0981,0;2.5,3.0981,0;10.366,7.2321,0;9.366,7.2321,0;7.634,-3.7679,0;8.634,-3.7679,0;4.5,3.0981,0;4.5,2.0981,0;9.366,14.2321,0;10.366,14.2321,0;8.634,-16.7679,0;7.634,-16.7679,0;3.5,2.0981,0;3.5,3.0981,0;10.366,8.2321,0;9.366,8.2321,0;7.634,-4.7679,0;8.634,-4.7679,0;9.366,13.2321,0;10.366,13.2321,0;8.634,-15.7679,0;7.634,-15.7679,0;10.366,9.2321,0;9.366,9.2321,0;7.634,-5.7679,0;8.634,-5.7679,0;9.366,12.2321,0;10.366,12.2321,0;8.634,-14.7679,0;7.634,-14.7679,0;10.366,10.2321,0;9.366,10.2321,0;7.634,-6.7679,0;8.634,-6.7679,0;9.366,11.2321,0;10.366,11.2321,0;8.634,-13.7679,0;7.634,-13.7679,0;7.634,-7.7679,0;8.634,-7.7679,0;8.634,-12.7679,0;7.634,-12.7679,0;7.634,-8.7679,0;8.634,-8.7679,0;8.634,-11.7679,0;7.634,-11.7679,0;7.634,-9.7679,0;8.634,-9.7679,0;8.634,-10.7679,0;7.634,-10.7679,0;9.5,2.7321,0;8.5,2.7321,0;8.5,.7321,0;9.5,.7321,0;9.5,1.7321,0;
DuplicatesChEBI184958
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184958.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184958.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184958.sdf