CompChem-Database: details for selected entry

ChEBI185168 (99827)

FormulaC59H110O6
MW915.51
InChIKeyHSISMYYRVVPXKG-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms175
Number_Heavy_Atoms65
Number_Rings0
Number_Bonds174
Rotat_Bonds56
Unbranched_Chain21
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP22.71
logP19.1013
PSA78.9
MR288.634
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-493.78554
PM7_Total_Energy_ev-10509.60654
PM7_Electronic_Energy_ev-154762.50894
PM7_Dipole_Debye3.16003
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.569
PM7_LUMO_Energy_ev0.969
PM7_COSMO_Area_square_ang977.51
PM7_COSMO_Volue_cubic_ang1411.64
PM7_Electron_Affinity_ev-0.969
PM7_Ionization_Energy_ev9.569
PM7_Energy_Gap_ev10.538
PM7_Global_Hardness_ev5.269
PM7_Global_Softness_ev0.18978933383943822
PM7_Chemical_Potential_ev-4.3
PM7_Electronigativity_ev4.3
PM7_Back_Donation_Energy_ev-1.31725
PM7_Electrophilicity_ev1.7546023913456064
OPENEYE_Name[(1~{S})-1-(icosanoyloxymethyl)-2-tetradecanoyloxy-ethyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)COC(=O)CCCCCCCCCCCCC
InChI1/C59H110O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-33-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-37-34-32-30-27-25-23-20-17-14-11-8-5-2/h16,19,24,26,56H,4-15,17-18,20-23,25,27-55H2,1-3H3
InChI_3D1S/C59H110O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-33-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-37-34-32-30-27-25-23-20-17-14-11-8-5-2/h16,19,24,26,56H,4-15,17-18,20-23,25,27-55H2,1-3H3/b19-16-,26-24-/t56-/m0/s1
AuxInfo1/0/N:8,10,9,17,19,18,25,27,26,20,33,32,12,39,38,3,45,44,1,50,49,11,52,2,54,4,56,13,21,55,28,53,34,51,40,47,48,46,41,42,43,35,36,37,29,30,31,22,23,24,14,15,16,57,58,59,5,6,7,60,61,62,63,64,65/rA:175cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17s20;s18;s19;s21;s22;s23;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40s43;s41;s42;s44s47;s45;s48;s50;s51;s52;s53;s54s55;;;s57s58;d5;d6;d7;s5s57;s6s58;s7s59;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;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;s58;s59;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;13.866,4.2321,0;12.134,-.7679,0;11.5,2.5981,0;2,-5.1962,0;13.866,17.2321,0;12.134,-19.7679,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;13.866,5.2321,0;12.134,-1.7679,0;10.5,2.5981,0;1.5,-4.3301,0;13.866,16.2321,0;12.134,-18.7679,0;.5,-2.5981,0;1.5,2.5981,0;13.866,6.2321,0;12.134,-2.7679,0;9.5,2.5981,0;1,-3.4641,0;13.866,15.2321,0;12.134,-17.7679,0;2.5,2.5981,0;13.866,7.2321,0;12.134,-3.7679,0;8.5,2.5981,0;13.866,14.2321,0;12.134,-16.7679,0;3.5,2.5981,0;13.866,8.2321,0;12.134,-4.7679,0;7.5,2.5981,0;13.866,13.2321,0;12.134,-15.7679,0;4.5,2.5981,0;13.866,9.2321,0;12.134,-5.7679,0;6.5,2.5981,0;13.866,12.2321,0;12.134,-14.7679,0;5.5,2.5981,0;13.866,10.2321,0;12.134,-6.7679,0;13.866,11.2321,0;12.134,-13.7679,0;12.134,-7.7679,0;12.134,-12.7679,0;12.134,-8.7679,0;12.134,-11.7679,0;12.134,-9.7679,0;12.134,-10.7679,0;13,2.7321,0;13,.7321,0;13,1.7321,0;14.732,3.7321,0;11.268,-.2679,0;12,3.4641,0;13,3.7321,0;13,-.2679,0;12,1.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;14.366,17.2321,0;13.366,17.2321,0;13.866,17.7321,0;11.634,-19.7679,0;12.634,-19.7679,0;12.134,-20.2679,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;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;1.933,-4.0801,0;1.067,-4.5801,0;13.366,16.2321,0;14.366,16.2321,0;12.634,-18.7679,0;11.634,-18.7679,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;14.366,6.2321,0;13.366,6.2321,0;11.634,-2.7679,0;12.634,-2.7679,0;9.5,3.0981,0;9.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;13.366,15.2321,0;14.366,15.2321,0;12.634,-17.7679,0;11.634,-17.7679,0;2.5,2.0981,0;2.5,3.0981,0;14.366,7.2321,0;13.366,7.2321,0;11.634,-3.7679,0;12.634,-3.7679,0;8.5,3.0981,0;8.5,2.0981,0;13.366,14.2321,0;14.366,14.2321,0;12.634,-16.7679,0;11.634,-16.7679,0;3.5,2.0981,0;3.5,3.0981,0;14.366,8.2321,0;13.366,8.2321,0;11.634,-4.7679,0;12.634,-4.7679,0;7.5,3.0981,0;7.5,2.0981,0;13.366,13.2321,0;14.366,13.2321,0;12.634,-15.7679,0;11.634,-15.7679,0;4.5,2.0981,0;4.5,3.0981,0;14.366,9.2321,0;13.366,9.2321,0;11.634,-5.7679,0;12.634,-5.7679,0;6.5,3.0981,0;6.5,2.0981,0;13.366,12.2321,0;14.366,12.2321,0;12.634,-14.7679,0;11.634,-14.7679,0;5.5,2.0981,0;5.5,3.0981,0;14.366,10.2321,0;13.366,10.2321,0;11.634,-6.7679,0;12.634,-6.7679,0;13.366,11.2321,0;14.366,11.2321,0;12.634,-13.7679,0;11.634,-13.7679,0;11.634,-7.7679,0;12.634,-7.7679,0;12.634,-12.7679,0;11.634,-12.7679,0;11.634,-8.7679,0;12.634,-8.7679,0;12.634,-11.7679,0;11.634,-11.7679,0;11.634,-9.7679,0;12.634,-9.7679,0;12.634,-10.7679,0;11.634,-10.7679,0;13.5,2.7321,0;12.5,2.7321,0;12.5,.7321,0;13.5,.7321,0;13.5,1.7321,0;
DuplicatesChEBI185168
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185168.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185168.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185168.sdf