CompChem-Database: details for selected entry

ChEBI184836 (99525)

FormulaC59H102O6
MW907.45
InChIKeyKRLHDGYVWBZNFC-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms167
Number_Heavy_Atoms65
Number_Rings0
Number_Bonds166
Rotat_Bonds52
Unbranched_Chain21
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP19.28
logP18.2053
PSA78.9
MR286.738
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-401.0275
PM7_Total_Energy_ev-10398.5861
PM7_Electronic_Energy_ev-166477.37502
PM7_Dipole_Debye3.76472
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.596
PM7_LUMO_Energy_ev0.859
PM7_COSMO_Area_square_ang857.91
PM7_COSMO_Volue_cubic_ang1380.43
PM7_Electron_Affinity_ev-0.859
PM7_Ionization_Energy_ev9.596
PM7_Energy_Gap_ev10.455
PM7_Global_Hardness_ev5.2275
PM7_Global_Softness_ev0.1912960306073649
PM7_Chemical_Potential_ev-4.3685
PM7_Electronigativity_ev4.3685
PM7_Back_Donation_Energy_ev-1.306875
PM7_Electrophilicity_ev1.8253268531802964
OPENEYE_Name[(1~{S})-1-[[(~{Z})-hexadec-9-enoyl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=CCCCCCCCC)COC(=O)CCCCCCC/C=CCCCCCC
InChI1/C59H102O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h16,19,21,24-27,29-31,35,38,56H,4-15,17-18,20,22-23,28,32-34,36-37,39-55H2,1-3H3
InChI_3D1S/C59H102O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h16,19,21,24-27,29-31,35,38,56H,4-15,17-18,20,22-23,28,32-34,36-37,39-55H2,1-3H3/b19-16-,24-21-,27-25-,30-29-,31-26-,38-35-/t56-/m0/s1
AuxInfo1/0/N:16,18,17,31,33,32,43,45,44,34,53,47,22,56,36,7,50,24,5,39,9,20,27,10,3,12,1,19,2,4,11,21,25,26,6,37,38,8,48,49,23,54,55,35,51,52,46,40,41,42,28,29,30,57,58,59,13,14,15,60,61,62,63,64,65/rA:167cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;w11;;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31s34;s32;s33;s35s42;s36s44;s37;s38;s39;s40;s41;s45;s48s51;s49s52;s50s53;;;s57s58;d13;d14;d15;s13s57;s14s58;s15s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;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;s55;s56;s56;s57;s57;s58;s58;s59;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;9.5,13.5981,0;10.366,13.0981,0;8.634,-7.9019,0;9.5,-8.4019,0;10.366,5.0981,0;8.634,.0981,0;8,3.4641,0;-.5,-6.0622,0;9.5,19.5981,0;9.5,-16.4019,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;9.5,14.5981,0;10.366,12.0981,0;8.634,-6.9019,0;9.5,-9.4019,0;10.366,6.0981,0;8.634,-.9019,0;7,3.4641,0;-1,-5.1962,0;9.5,18.5981,0;9.5,-15.4019,0;-2,-3.4641,0;4,3.4641,0;9.5,15.5981,0;10.366,11.0981,0;8.634,-5.9019,0;9.5,-10.4019,0;10.366,7.0981,0;8.634,-1.9019,0;6,3.4641,0;-1.5,-4.3301,0;9.5,17.5981,0;9.5,-14.4019,0;5,3.4641,0;9.5,16.5981,0;10.366,10.0981,0;8.634,-4.9019,0;9.5,-11.4019,0;10.366,8.0981,0;8.634,-2.9019,0;9.5,-13.4019,0;10.366,9.0981,0;8.634,-3.9019,0;9.5,-12.4019,0;9.5,3.5981,0;9.5,1.5981,0;9.5,2.5981,0;11.232,4.5981,0;7.7679,.5981,0;8.5,4.3301,0;9.5,4.5981,0;9.5,.5981,0;8.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-3.5,-1.7321,0;1.75,3.8971,0;9.067,13.3481,0;10.799,13.3481,0;8.201,-8.1519,0;9.933,-8.1519,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10,19.5981,0;9,19.5981,0;9.5,20.0981,0;9,-16.4019,0;10,-16.4019,0;9.5,-16.9019,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;10,14.5981,0;9,14.5981,0;9.866,12.0981,0;10.866,12.0981,0;9.134,-6.9019,0;8.134,-6.9019,0;9,-9.4019,0;10,-9.4019,0;10.866,6.0981,0;9.866,6.0981,0;8.134,-.9019,0;9.134,-.9019,0;7,3.9641,0;7,2.9641,0;-1.433,-5.4462,0;-.567,-4.9462,0;9,18.5981,0;10,18.5981,0;10,-15.4019,0;9,-15.4019,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;10,15.5981,0;9,15.5981,0;9.866,11.0981,0;10.866,11.0981,0;9.134,-5.9019,0;8.134,-5.9019,0;9,-10.4019,0;10,-10.4019,0;10.866,7.0981,0;9.866,7.0981,0;8.134,-1.9019,0;9.134,-1.9019,0;6,3.9641,0;6,2.9641,0;-1.933,-4.5801,0;-1.067,-4.0801,0;9,17.5981,0;10,17.5981,0;10,-14.4019,0;9,-14.4019,0;5,2.9641,0;5,3.9641,0;10,16.5981,0;9,16.5981,0;9.866,10.0981,0;10.866,10.0981,0;9.134,-4.9019,0;8.134,-4.9019,0;9,-11.4019,0;10,-11.4019,0;10.866,8.0981,0;9.866,8.0981,0;8.134,-2.9019,0;9.134,-2.9019,0;10,-13.4019,0;9,-13.4019,0;9.866,9.0981,0;10.866,9.0981,0;9.134,-3.9019,0;8.134,-3.9019,0;9,-12.4019,0;10,-12.4019,0;10,3.5981,0;9,3.5981,0;9,1.5981,0;10,1.5981,0;10,2.5981,0;
DuplicatesChEBI184836
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184836.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184836.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184836.sdf