CompChem-Database: details for selected entry

ChEBI189624 (103819)

FormulaC62H102O6
MW943.48
InChIKeyQQQXMVPOUJSUHP-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms170
Number_Heavy_Atoms68
Number_Rings0
Number_Bonds169
Rotat_Bonds52
Unbranched_Chain20
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP19.21
logP18.7036
PSA78.9
MR299.737
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-337.62777
PM7_Total_Energy_ev-10764.98899
PM7_Electronic_Energy_ev-170318.97464
PM7_Dipole_Debye3.67349
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.307
PM7_LUMO_Energy_ev0.84
PM7_COSMO_Area_square_ang885.45
PM7_COSMO_Volue_cubic_ang1423.15
PM7_Electron_Affinity_ev-0.84
PM7_Ionization_Energy_ev9.307
PM7_Energy_Gap_ev10.147
PM7_Global_Hardness_ev5.0735
PM7_Global_Softness_ev0.19710259189908347
PM7_Chemical_Potential_ev-4.2335
PM7_Electronigativity_ev4.2335
PM7_Back_Donation_Energy_ev-1.268375
PM7_Electrophilicity_ev1.7662877944219966
OPENEYE_Name[(2~{S})-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] henicosanoate
SMILESC(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCC=CCC)COC(=O)CCCCCCCCCCCCCCCCCCCC)CC=CCC=CCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI1/C62H102O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-31-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,29,33,35,38-39,42,44,47,59H,4-7,10,13-16,19,22-25,28,30-32,34,36-37,40-41,43,45-46,48-58H2,1-3H3
InChI_3D1S/C62H102O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-31-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,29,33,35,38-39,42,44,47,59H,4-7,10,13-16,19,22-25,28,30-32,34,36-37,40-41,43,45-46,48-58H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,29-26-,33-27-,38-35-,42-39-,47-44-/t59-/m1/s1
AuxInfo1/0/N:24,22,23,39,32,33,44,15,16,46,11,12,48,28,29,50,7,8,52,3,4,54,25,27,56,1,6,58,2,59,26,57,10,55,5,31,53,9,14,51,30,18,49,13,35,47,17,41,45,34,42,43,40,36,37,38,60,61,62,19,20,21,63,64,65,66,67,68/rA:170cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;;;;w11;w12;w13;w14;;;;;;;s1s3;s2s5;s4s6;s7s11;s8s12;s9s13;s10s14;s15s22;s16s23;s17;s18;s19;s20;s21;s24;s34s38;s35;s36s41;s37;s39;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57s58;;;s60s61;d19;d20;d21;s19s60;s20s61;s21s62;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;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;s59;s60;s60;s61;s61;s62;/rC:;-.5,-.866,0;-1,1.7321,0;-10.134,-14.2321,0;-2.5,-.866,0;-10.134,-12.2321,0;-.5,2.5981,0;-9.2679,-14.7321,0;-3,-1.7321,0;-11,-11.7321,0;-1.5,4.3301,0;-9.2679,-16.7321,0;-5,-1.7321,0;-11,-9.7321,0;-1,5.1962,0;-8.4019,-17.2321,0;-5.5,-2.5981,0;-11.866,-9.2321,0;-11.866,-4.2321,0;-10.134,.7679,0;-9.5,-2.5981,0;-2,6.9282,0;-8.4019,-19.2321,0;-10.134,20.7679,0;-.5,.866,0;-1.5,-.866,0;-10.134,-13.2321,0;-1,3.4641,0;-9.2679,-15.7321,0;-4,-1.7321,0;-11,-10.7321,0;-1.5,6.0622,0;-8.4019,-18.2321,0;-6.5,-2.5981,0;-11.866,-8.2321,0;-11.866,-5.2321,0;-10.134,1.7679,0;-8.5,-2.5981,0;-10.134,19.7679,0;-7.5,-2.5981,0;-11.866,-7.2321,0;-11.866,-6.2321,0;-10.134,2.7679,0;-10.134,18.7679,0;-10.134,3.7679,0;-10.134,17.7679,0;-10.134,4.7679,0;-10.134,16.7679,0;-10.134,5.7679,0;-10.134,15.7679,0;-10.134,6.7679,0;-10.134,14.7679,0;-10.134,7.7679,0;-10.134,13.7679,0;-10.134,8.7679,0;-10.134,12.7679,0;-10.134,9.7679,0;-10.134,11.7679,0;-10.134,10.7679,0;-11,-2.7321,0;-11,-.7321,0;-11,-1.7321,0;-12.7321,-3.7321,0;-9.268,.2679,0;-10,-3.4641,0;-11,-3.7321,0;-11,.2679,0;-10,-1.7321,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-10.567,-14.4821,0;-2.75,-.433,0;-9.701,-11.9821,0;0,2.5981,0;-8.8349,-14.4821,0;-2.75,-2.1651,0;-11.433,-11.9821,0;-2,4.3301,0;-9.701,-16.9821,0;-5.25,-1.299,0;-10.567,-9.4821,0;-.5,5.1962,0;-7.9689,-16.9821,0;-5.25,-3.0311,0;-12.299,-9.4821,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-8.9019,-19.2321,0;-7.9019,-19.2321,0;-8.4019,-19.7321,0;-9.634,20.7679,0;-10.634,20.7679,0;-10.134,21.2679,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-9.634,-13.2321,0;-10.634,-13.2321,0;-1.433,3.2141,0;-.567,3.7141,0;-9.7679,-15.7321,0;-8.7679,-15.7321,0;-4,-1.2321,0;-4,-2.2321,0;-10.5,-10.7321,0;-11.5,-10.7321,0;-1.933,5.8122,0;-1.067,6.3122,0;-8.9019,-18.2321,0;-7.9019,-18.2321,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-11.366,-8.2321,0;-12.366,-8.2321,0;-12.366,-5.2321,0;-11.366,-5.2321,0;-9.634,1.7679,0;-10.634,1.7679,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.634,19.7679,0;-9.634,19.7679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-11.366,-7.2321,0;-12.366,-7.2321,0;-12.366,-6.2321,0;-11.366,-6.2321,0;-9.634,2.7679,0;-10.634,2.7679,0;-10.634,18.7679,0;-9.634,18.7679,0;-9.634,3.7679,0;-10.634,3.7679,0;-10.634,17.7679,0;-9.634,17.7679,0;-9.634,4.7679,0;-10.634,4.7679,0;-10.634,16.7679,0;-9.634,16.7679,0;-9.634,5.7679,0;-10.634,5.7679,0;-10.634,15.7679,0;-9.634,15.7679,0;-9.634,6.7679,0;-10.634,6.7679,0;-10.634,14.7679,0;-9.634,14.7679,0;-9.634,7.7679,0;-10.634,7.7679,0;-10.634,13.7679,0;-9.634,13.7679,0;-9.634,8.7679,0;-10.634,8.7679,0;-10.634,12.7679,0;-9.634,12.7679,0;-9.634,9.7679,0;-10.634,9.7679,0;-10.634,11.7679,0;-9.634,11.7679,0;-9.634,10.7679,0;-10.634,10.7679,0;-11.5,-2.7321,0;-10.5,-2.7321,0;-10.5,-.7321,0;-11.5,-.7321,0;-11.5,-1.7321,0;
DuplicatesChEBI189624
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189624.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189624.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189624.sdf