CompChem-Database: details for selected entry

ChEBI185493 (100123)

FormulaC57H94O6
MW875.37
InChIKeySAONIHNXNLAFIH-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms157
Number_Heavy_Atoms63
Number_Rings0
Number_Bonds156
Rotat_Bonds48
Unbranched_Chain19
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP16.98
logP16.9771
PSA78.9
MR276.176
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-338.74408
PM7_Total_Energy_ev-10043.14381
PM7_Electronic_Energy_ev-155307.72281
PM7_Dipole_Debye1.78909
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.381
PM7_LUMO_Energy_ev0.892
PM7_COSMO_Area_square_ang830.36
PM7_COSMO_Volue_cubic_ang1381.33
PM7_Electron_Affinity_ev-0.892
PM7_Ionization_Energy_ev9.381
PM7_Energy_Gap_ev10.273
PM7_Global_Hardness_ev5.1365
PM7_Global_Softness_ev0.19468509685583568
PM7_Chemical_Potential_ev-4.2445
PM7_Electronigativity_ev4.2445
PM7_Back_Donation_Energy_ev-1.284125
PM7_Electrophilicity_ev1.7537019614523508
OPENEYE_Name[(2~{R})-3-[(~{Z})-hexadec-9-enoyl]oxy-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
SMILESC(=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC)CC=CCC=CCCCCC
Canonical_SMILESCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)COC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI1/C57H94O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-21,24-27,29-30,32,38,41,54H,4-7,9-10,12-15,18,22-23,28,31,33-37,39-40,42-53H2,1-3H3
InChI_3D1S/C57H94O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-21,24-27,29-30,32,38,41,54H,4-7,9-10,12-15,18,22-23,28,31,33-37,39-40,42-53H2,1-3H3/b11-8-,19-16-,20-17-,24-21-,27-25-,29-26-,32-30-,41-38-/t54-/m1/s1
AuxInfo1/0/N:21,20,22,37,28,38,46,11,47,40,7,49,30,24,42,13,5,32,9,6,15,26,27,16,4,10,2,23,14,1,33,3,31,43,25,41,50,8,48,54,12,53,51,29,52,44,39,45,35,34,36,56,55,57,18,17,19,59,58,60,62,61,63/rA:157cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;w15;;;;;;;s1s2;s5s7;s3s8;s4s9;s6s10;s11s20;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s29s34;s30;s31;s32;s33;s35;s36;s37s40;s38;s41;s42s47;s43;s44;s45;s48s52;s50s51;;;s55s56;d17;d18;d19;s17s55;s18s56;s19s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-10.366,-15.0981,0;-9.5,-14.5981,0;-10.366,-17.0981,0;-2.5,-.866,0;1.5,2.5981,0;-9.5,-12.5981,0;-11.232,-17.5981,0;-3,-1.7321,0;2,3.4641,0;-8.634,-12.0981,0;-20.5,-2.5981,0;-20,-3.4641,0;-7,-1.7321,0;-12,-3.4641,0;-8.634,-4.0981,0;-11.232,-19.5981,0;7,3.4641,0;-26.5,-2.5981,0;-.5,.866,0;-10.366,-16.0981,0;-1.5,-.866,0;.5,2.5981,0;-9.5,-13.5981,0;-11.232,-18.5981,0;-4,-1.7321,0;3,3.4641,0;-8.634,-11.0981,0;-21.5,-2.5981,0;-19,-3.4641,0;-6,-1.7321,0;-13,-3.4641,0;-8.634,-5.0981,0;6,3.4641,0;-25.5,-2.5981,0;-5,-1.7321,0;4,3.4641,0;-8.634,-10.0981,0;-22.5,-2.5981,0;-18,-3.4641,0;-14,-3.4641,0;-8.634,-6.0981,0;5,3.4641,0;-24.5,-2.5981,0;-8.634,-9.0981,0;-23.5,-2.5981,0;-17,-3.4641,0;-15,-3.4641,0;-8.634,-7.0981,0;-8.634,-8.0981,0;-16,-3.4641,0;-8.5,-2.5981,0;-10.5,-2.5981,0;-9.5,-2.5981,0;-7.5,-.866,0;-11.5,-4.3301,0;-7.7679,-3.5981,0;-7.5,-2.5981,0;-11.5,-2.5981,0;-9.5,-3.5981,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-10.799,-14.8481,0;-9.067,-14.8481,0;-9.933,-17.3481,0;-2.75,-.433,0;1.75,2.1651,0;-9.933,-12.3481,0;-11.6651,-17.3481,0;-2.75,-2.1651,0;1.75,3.8971,0;-8.201,-12.3481,0;-20.25,-2.1651,0;-20.25,-3.8971,0;-10.732,-19.5981,0;-11.732,-19.5981,0;-11.232,-20.0981,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-26.5,-3.0981,0;-26.5,-2.0981,0;-27,-2.5981,0;-.933,.616,0;-.067,1.116,0;-9.866,-16.0981,0;-10.866,-16.0981,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-10,-13.5981,0;-9,-13.5981,0;-10.732,-18.5981,0;-11.732,-18.5981,0;-4,-2.2321,0;-4,-1.2321,0;3,2.9641,0;3,3.9641,0;-9.134,-11.0981,0;-8.134,-11.0981,0;-21.5,-3.0981,0;-21.5,-2.0981,0;-19,-2.9641,0;-19,-3.9641,0;-6,-1.2321,0;-6,-2.2321,0;-13,-3.9641,0;-13,-2.9641,0;-8.134,-5.0981,0;-9.134,-5.0981,0;6,3.9641,0;6,2.9641,0;-25.5,-2.0981,0;-25.5,-3.0981,0;-5,-2.2321,0;-5,-1.2321,0;4,2.9641,0;4,3.9641,0;-9.134,-10.0981,0;-8.134,-10.0981,0;-22.5,-3.0981,0;-22.5,-2.0981,0;-18,-2.9641,0;-18,-3.9641,0;-14,-3.9641,0;-14,-2.9641,0;-8.134,-6.0981,0;-9.134,-6.0981,0;5,3.9641,0;5,2.9641,0;-24.5,-2.0981,0;-24.5,-3.0981,0;-9.134,-9.0981,0;-8.134,-9.0981,0;-23.5,-3.0981,0;-23.5,-2.0981,0;-17,-2.9641,0;-17,-3.9641,0;-15,-3.9641,0;-15,-2.9641,0;-8.134,-7.0981,0;-9.134,-7.0981,0;-9.134,-8.0981,0;-8.134,-8.0981,0;-16,-2.9641,0;-16,-3.9641,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-10.5,-3.0981,0;-10.5,-2.0981,0;-9.5,-2.0981,0;
DuplicatesChEBI185493
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185493.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185493.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185493.sdf