CompChem-Database: details for selected entry

ChEBI185575 (100191)

FormulaC62H98O6
MW939.45
InChIKeyULCPUHXPBWZORF-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms166
Number_Heavy_Atoms68
Number_Rings0
Number_Bonds165
Rotat_Bonds50
Unbranched_Chain21
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP17.9
logP18.2556
PSA78.9
MR298.789
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-291.37239
PM7_Total_Energy_ev-10709.69588
PM7_Electronic_Energy_ev-169614.12938
PM7_Dipole_Debye3.24997
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.322
PM7_LUMO_Energy_ev0.633
PM7_COSMO_Area_square_ang889.67
PM7_COSMO_Volue_cubic_ang1453.04
PM7_Electron_Affinity_ev-0.633
PM7_Ionization_Energy_ev9.322
PM7_Energy_Gap_ev9.955
PM7_Global_Hardness_ev4.9775
PM7_Global_Softness_ev0.20090406830738322
PM7_Chemical_Potential_ev-4.3445
PM7_Electronigativity_ev4.3445
PM7_Back_Donation_Energy_ev-1.244375
PM7_Electrophilicity_ev1.8960000251130085
OPENEYE_Name[(1~{S})-1-[[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxymethyl]-2-pentadecanoyloxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CC/C=C/C/C=CC/C=CC/C=CC/C=CCCCCC)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C62H98O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-28,31-34,37-38,40-41,46-47,49-50,59H,4-6,8-9,11-15,18,21-24,29-30,35-36,39,42-45,48,51-58H2,1-3H3
InChI_3D1S/C62H98O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-28,31-34,37-38,40-41,46-47,49-50,59H,4-6,8-9,11-15,18,21-24,29-30,35-36,39,42-45,48,51-58H2,1-3H3/b10-7-,19-16-,20-17-,27-25-,28-26-,33-31-,34-32-,40-37-,41-38-,49-46-,50-47-/t59-/m0/s1
AuxInfo1/0/N:26,27,28,38,45,46,19,49,50,15,47,52,34,41,54,11,22,56,7,18,58,30,37,59,3,14,1,10,29,33,2,6,4,5,31,32,8,9,57,12,13,55,35,36,53,16,17,51,20,21,48,39,40,43,42,44,61,60,62,24,23,25,64,63,65,67,66,68/rA:166cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;w15;w16;w17;w18;;;;;;;s1s2;s3s7;s4s8;s5s9;s6s10;s11s15;s12s16;s13s17;s14s18;s19s26;s20;s21;s22;s23s39;s24;s25s40;s27;s28;s41;s43;s45s47;s46;s48;s50;s51;s52;s53;s54;s55;s56;s57s58;;;s60s61;d23;d24;d25;s23s60;s24s61;s25s62;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;10.866,12.9641,0;11.7321,13.4641,0;-2.5,-.866,0;1.5,2.5981,0;10.866,10.9641,0;11.7321,15.4641,0;-3,-1.7321,0;2,3.4641,0;10,10.4641,0;12.5981,15.9641,0;-5,-1.7321,0;4,3.4641,0;10,8.4641,0;12.5981,17.9641,0;-5.5,-2.5981,0;4.5,2.5981,0;9.134,7.9641,0;13.4641,18.4641,0;7.5,2.5981,0;12.5,4.3301,0;9.134,4.9641,0;-4.5,-4.3301,0;13.4641,23.4641,0;26.5,4.3301,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;10.866,11.9641,0;11.7321,14.4641,0;-4,-1.7321,0;3,3.4641,0;10,9.4641,0;12.5981,16.9641,0;-5,-3.4641,0;5.5,2.5981,0;9.134,6.9641,0;13.4641,19.4641,0;6.5,2.5981,0;13.5,4.3301,0;9.134,5.9641,0;13.4641,22.4641,0;25.5,4.3301,0;13.4641,20.4641,0;14.5,4.3301,0;13.4641,21.4641,0;24.5,4.3301,0;15.5,4.3301,0;23.5,4.3301,0;16.5,4.3301,0;22.5,4.3301,0;17.5,4.3301,0;21.5,4.3301,0;18.5,4.3301,0;20.5,4.3301,0;19.5,4.3301,0;9,3.4641,0;11,3.4641,0;10,3.4641,0;8,1.7321,0;12,5.1962,0;8.268,4.4641,0;8,3.4641,0;12,3.4641,0;10,4.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;10.433,13.2141,0;12.1651,13.2141,0;-2.75,-.433,0;1.75,2.1651,0;11.299,10.7141,0;11.299,15.7141,0;-2.75,-2.1651,0;1.75,3.8971,0;9.567,10.7141,0;13.0311,15.7141,0;-5.25,-1.299,0;4.25,3.8971,0;10.433,8.2141,0;12.1651,18.2141,0;-6,-2.5981,0;4.25,2.1651,0;8.701,8.2141,0;13.8971,18.2141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;12.9641,23.4641,0;13.9641,23.4641,0;13.4641,23.9641,0;26.5,4.8301,0;26.5,3.8301,0;27,4.3301,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;11.366,11.9641,0;10.366,11.9641,0;11.2321,14.4641,0;12.2321,14.4641,0;-4,-1.2321,0;-4,-2.2321,0;3,3.9641,0;3,2.9641,0;10.5,9.4641,0;9.5,9.4641,0;12.0981,16.9641,0;13.0981,16.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.0981,0;5.5,2.0981,0;9.634,6.9641,0;8.634,6.9641,0;12.9641,19.4641,0;13.9641,19.4641,0;6.5,2.0981,0;6.5,3.0981,0;13.5,4.8301,0;13.5,3.8301,0;8.634,5.9641,0;9.634,5.9641,0;13.9641,22.4641,0;12.9641,22.4641,0;25.5,3.8301,0;25.5,4.8301,0;12.9641,20.4641,0;13.9641,20.4641,0;14.5,4.8301,0;14.5,3.8301,0;13.9641,21.4641,0;12.9641,21.4641,0;24.5,3.8301,0;24.5,4.8301,0;15.5,4.8301,0;15.5,3.8301,0;23.5,3.8301,0;23.5,4.8301,0;16.5,4.8301,0;16.5,3.8301,0;22.5,3.8301,0;22.5,4.8301,0;17.5,4.8301,0;17.5,3.8301,0;21.5,3.8301,0;21.5,4.8301,0;18.5,4.8301,0;18.5,3.8301,0;20.5,3.8301,0;20.5,4.8301,0;19.5,4.8301,0;19.5,3.8301,0;9,2.9641,0;9,3.9641,0;11,3.9641,0;11,2.9641,0;10,2.9641,0;
DuplicatesChEBI185575
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185575.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185575.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185575.sdf