CompChem-Database: details for selected entry

ChEBI184537 (99238)

FormulaC58H100O6
MW893.42
InChIKeyXLKRJIDQNKJANA-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms164
Number_Heavy_Atoms64
Number_Rings0
Number_Bonds163
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
XLogP19.6
logP17.8152
PSA78.9
MR281.931
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-392.41805
PM7_Total_Energy_ev-10248.69709
PM7_Electronic_Energy_ev-150053.0766
PM7_Dipole_Debye3.55489
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.556
PM7_LUMO_Energy_ev0.766
PM7_COSMO_Area_square_ang913.21
PM7_COSMO_Volue_cubic_ang1348.22
PM7_Electron_Affinity_ev-0.766
PM7_Ionization_Energy_ev9.556
PM7_Energy_Gap_ev10.322
PM7_Global_Hardness_ev5.161
PM7_Global_Softness_ev0.1937608990505716
PM7_Chemical_Potential_ev-4.395
PM7_Electronigativity_ev4.395
PM7_Back_Donation_Energy_ev-1.29025
PM7_Electrophilicity_ev1.8713451850416587
OPENEYE_Name[(2~{R})-2-octadecanoyloxy-3-pentadecanoyloxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C58H100O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,29-30,33,36,42,45,55H,4-6,8-9,11-15,17-18,20-24,26,28,31-32,34-35,37-41,43-44,46-54H2,1-3H3
InChI_3D1S/C58H100O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,29-30,33,36,42,45,55H,4-6,8-9,11-15,17-18,20-24,26,28,31-32,34-35,37-41,43-44,46-54H2,1-3H3/b10-7-,19-16-,27-25-,30-29-,36-33-,45-42-/t55-/m1/s1
AuxInfo1/0/N:16,18,17,24,30,29,11,34,33,9,38,37,22,42,41,7,46,45,5,50,49,20,53,51,3,55,1,19,2,4,54,21,6,52,47,8,48,43,23,44,39,10,40,35,12,36,31,25,32,27,26,28,57,56,58,14,13,15,60,59,61,63,62,64/rA:164cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s16;s12;s13s25;s14;s15;s17;s18;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47s49;s48;s50;s52;s53s54;;;s56s57;d13;d14;d15;s13s56;s14s57;s15s58;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;/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;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,2.5981,0;7.5,2.5981,0;12.5,4.3301,0;9.134,4.9641,0;-4.5,-4.3301,0;26.5,4.3301,0;9.134,21.9641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,2.5981,0;6.5,2.5981,0;13.5,4.3301,0;9.134,5.9641,0;25.5,4.3301,0;9.134,20.9641,0;14.5,4.3301,0;9.134,6.9641,0;24.5,4.3301,0;9.134,19.9641,0;15.5,4.3301,0;9.134,7.9641,0;23.5,4.3301,0;9.134,18.9641,0;16.5,4.3301,0;9.134,8.9641,0;22.5,4.3301,0;9.134,17.9641,0;17.5,4.3301,0;9.134,9.9641,0;21.5,4.3301,0;9.134,16.9641,0;18.5,4.3301,0;9.134,10.9641,0;20.5,4.3301,0;9.134,15.9641,0;19.5,4.3301,0;9.134,11.9641,0;9.134,14.9641,0;9.134,12.9641,0;9.134,13.9641,0;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;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.8971,0;-6,-2.5981,0;4.25,2.1651,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;26.5,4.8301,0;26.5,3.8301,0;27,4.3301,0;8.634,21.9641,0;9.634,21.9641,0;9.134,22.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,3.9641,0;3,2.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.0981,0;5.5,2.0981,0;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;25.5,3.8301,0;25.5,4.8301,0;9.634,20.9641,0;8.634,20.9641,0;14.5,4.8301,0;14.5,3.8301,0;8.634,6.9641,0;9.634,6.9641,0;24.5,3.8301,0;24.5,4.8301,0;9.634,19.9641,0;8.634,19.9641,0;15.5,4.8301,0;15.5,3.8301,0;8.634,7.9641,0;9.634,7.9641,0;23.5,3.8301,0;23.5,4.8301,0;9.634,18.9641,0;8.634,18.9641,0;16.5,4.8301,0;16.5,3.8301,0;8.634,8.9641,0;9.634,8.9641,0;22.5,3.8301,0;22.5,4.8301,0;9.634,17.9641,0;8.634,17.9641,0;17.5,4.8301,0;17.5,3.8301,0;8.634,9.9641,0;9.634,9.9641,0;21.5,3.8301,0;21.5,4.8301,0;9.634,16.9641,0;8.634,16.9641,0;18.5,4.8301,0;18.5,3.8301,0;8.634,10.9641,0;9.634,10.9641,0;20.5,3.8301,0;20.5,4.8301,0;9.634,15.9641,0;8.634,15.9641,0;19.5,4.8301,0;19.5,3.8301,0;8.634,11.9641,0;9.634,11.9641,0;9.634,14.9641,0;8.634,14.9641,0;8.634,12.9641,0;9.634,12.9641,0;9.634,13.9641,0;8.634,13.9641,0;9,2.9641,0;9,3.9641,0;11,3.9641,0;11,2.9641,0;10,2.9641,0;
DuplicatesChEBI184537
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184537.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184537.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184537.sdf