CompChem-Database: details for selected entry

ChEBI184575 (99278)

FormulaC60H100O6
MW917.45
InChIKeyALKHRCNJLIULIP-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms166
Number_Heavy_Atoms66
Number_Rings0
Number_Bonds165
Rotat_Bonds51
Unbranched_Chain21
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP18.87
logP18.1474
PSA78.9
MR290.597
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-359.26749
PM7_Total_Energy_ev-10492.90979
PM7_Electronic_Energy_ev-170687.79917
PM7_Dipole_Debye2.30477
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.542
PM7_LUMO_Energy_ev0.85
PM7_COSMO_Area_square_ang818.75
PM7_COSMO_Volue_cubic_ang1416.21
PM7_Electron_Affinity_ev-0.85
PM7_Ionization_Energy_ev9.542
PM7_Energy_Gap_ev10.392
PM7_Global_Hardness_ev5.196
PM7_Global_Softness_ev0.1924557351809084
PM7_Chemical_Potential_ev-4.346
PM7_Electronigativity_ev4.346
PM7_Back_Donation_Energy_ev-1.299
PM7_Electrophilicity_ev1.8175246343341032
OPENEYE_Name[(1~{S})-1-[[(5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoyl]oxymethyl]-2-pentadecanoyloxy-ethyl] (7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoate
SMILESC(=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCC)CC=CCC=CCC
Canonical_SMILESCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC)COC(=O)CCC/C=CC/C=CC/C=CCCCCCCCC
InChI1/C60H100O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-36-39-42-45-48-51-54-60(63)66-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-33-31-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-28,30,32-33,35-36,39,41,44,57H,4-6,8-9,11-15,17-18,20-24,29,31,34,37-38,40,42-43,45-56H2,1-3H3
InChI_3D1S/C60H100O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-36-39-42-45-48-51-54-60(63)66-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-33-31-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-28,30,32-33,35-36,39,41,44,57H,4-6,8-9,11-15,17-18,20-24,29,31,34,37-38,40,42-43,45-56H2,1-3H3/b10-7-,19-16-,27-25-,28-26-,32-30-,35-33-,39-36-,44-41-/t57-/m0/s1
AuxInfo1/0/N:20,21,22,29,36,37,13,43,44,9,48,49,25,50,52,5,46,54,3,40,56,23,32,57,1,16,2,12,24,4,28,6,8,26,7,11,55,27,15,53,10,31,51,14,39,47,30,45,41,38,42,34,33,35,59,58,60,18,17,19,62,61,63,65,64,66/rA:166cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;w9;w10;w11;w12;;;;;;;s1s3;s2s4;s5s9;s6s11;s7s10;s8s12;s13s20;s14;s15;s16;s17;s18;s19;s21;s22;s30s33;s31;s32;s34;s35;s36;s37;s39s42;s40;s41;s43;s44;s46s48;s47;s49;s51;s52;s53;s54;s55s56;;;s58s59;d17;d18;d19;s17s58;s18s59;s19s60;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;s57;s58;s58;s59;s59;s60;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-13,-10.7321,0;-12.134,-11.2321,0;-1.5,4.3301,0;-13,-8.7321,0;-5,-1.7321,0;-12.134,-13.2321,0;-1,5.1962,0;-13.866,-8.2321,0;-5.5,-2.5981,0;-11.268,-13.7321,0;-13.866,-4.2321,0;-12.134,.7679,0;-11.5,-2.5981,0;-2,6.9282,0;-11.2679,-21.7321,0;-12.134,14.7679,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-13,-9.7321,0;-12.134,-12.2321,0;-1.5,6.0622,0;-13.866,-7.2321,0;-6.5,-2.5981,0;-11.268,-14.7321,0;-13.866,-5.2321,0;-12.134,1.7679,0;-10.5,-2.5981,0;-11.2679,-20.7321,0;-12.134,13.7679,0;-13.866,-6.2321,0;-7.5,-2.5981,0;-11.268,-15.7321,0;-12.134,2.7679,0;-9.5,-2.5981,0;-11.2679,-19.7321,0;-12.134,12.7679,0;-8.5,-2.5981,0;-11.268,-16.7321,0;-12.134,3.7679,0;-11.2679,-18.7321,0;-12.134,11.7679,0;-11.268,-17.7321,0;-12.134,4.7679,0;-12.134,10.7679,0;-12.134,5.7679,0;-12.134,9.7679,0;-12.134,6.7679,0;-12.134,8.7679,0;-12.134,7.7679,0;-13,-2.7321,0;-13,-.7321,0;-13,-1.7321,0;-14.7321,-3.7321,0;-11.268,.2679,0;-12,-3.4641,0;-13,-3.7321,0;-13,.2679,0;-12,-1.7321,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-13.433,-10.9821,0;-11.701,-10.9821,0;-2,4.3301,0;-12.567,-8.4821,0;-5.25,-1.299,0;-12.567,-13.4821,0;-.5,5.1962,0;-14.299,-8.4821,0;-5.25,-3.0311,0;-10.8349,-13.4821,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-11.7679,-21.7321,0;-10.7679,-21.7321,0;-11.2679,-22.2321,0;-11.634,14.7679,0;-12.634,14.7679,0;-12.134,15.2679,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-12.5,-9.7321,0;-13.5,-9.7321,0;-12.634,-12.2321,0;-11.634,-12.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-13.366,-7.2321,0;-14.366,-7.2321,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-11.768,-14.7321,0;-10.768,-14.7321,0;-14.366,-5.2321,0;-13.366,-5.2321,0;-11.634,1.7679,0;-12.634,1.7679,0;-10.5,-3.0981,0;-10.5,-2.0981,0;-10.7679,-20.7321,0;-11.7679,-20.7321,0;-12.634,13.7679,0;-11.634,13.7679,0;-13.366,-6.2321,0;-14.366,-6.2321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-11.768,-15.7321,0;-10.768,-15.7321,0;-11.634,2.7679,0;-12.634,2.7679,0;-9.5,-3.0981,0;-9.5,-2.0981,0;-10.7679,-19.7321,0;-11.7679,-19.7321,0;-12.634,12.7679,0;-11.634,12.7679,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-11.768,-16.7321,0;-10.768,-16.7321,0;-11.634,3.7679,0;-12.634,3.7679,0;-10.7679,-18.7321,0;-11.7679,-18.7321,0;-12.634,11.7679,0;-11.634,11.7679,0;-11.768,-17.7321,0;-10.768,-17.7321,0;-11.634,4.7679,0;-12.634,4.7679,0;-12.634,10.7679,0;-11.634,10.7679,0;-11.634,5.7679,0;-12.634,5.7679,0;-12.634,9.7679,0;-11.634,9.7679,0;-11.634,6.7679,0;-12.634,6.7679,0;-12.634,8.7679,0;-11.634,8.7679,0;-11.634,7.7679,0;-12.634,7.7679,0;-13.5,-2.7321,0;-12.5,-2.7321,0;-12.5,-.7321,0;-13.5,-.7321,0;-13.5,-1.7321,0;
DuplicatesChEBI184575
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184575.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184575.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184575.sdf