CompChem-Database: details for selected entry

ChEBI180867 (96647)

FormulaC52H98O6
MW819.34
InChIKeyOYJCGTSOIVQMIE-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms156
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds155
Rotat_Bonds50
Unbranched_Chain19
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP19.91
logP16.5946
PSA78.9
MR255.459
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-476.2849
PM7_Total_Energy_ev-9487.58916
PM7_Electronic_Energy_ev-129123.04096
PM7_Dipole_Debye5.41101
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.677
PM7_LUMO_Energy_ev0.909
PM7_COSMO_Area_square_ang907.28
PM7_COSMO_Volue_cubic_ang1240.02
PM7_Electron_Affinity_ev-0.909
PM7_Ionization_Energy_ev9.677
PM7_Energy_Gap_ev10.586
PM7_Global_Hardness_ev5.293
PM7_Global_Softness_ev0.1889287738522577
PM7_Chemical_Potential_ev-4.384
PM7_Electronigativity_ev4.384
PM7_Back_Donation_Energy_ev-1.32325
PM7_Electrophilicity_ev1.8155541280937086
OPENEYE_Name[(1~{S})-1-(pentadecanoyloxymethyl)-2-[(~{Z})-tetradec-9-enoyl]oxy-ethyl] icosanoate
SMILESC(=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC)CCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=CCCCC)COC(=O)CCCCCCCCCCCCCC
InChI1/C52H98O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-31-34-37-40-43-46-52(55)58-49(47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-23-20-17-14-11-8-5-2/h15,18,49H,4-14,16-17,19-48H2,1-3H3
InChI_3D1S/C52H98O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-31-34-37-40-43-46-52(55)58-49(47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-23-20-17-14-11-8-5-2/h15,18,49H,4-14,16-17,19-48H2,1-3H3/b18-15-/t49-/m1/s1
AuxInfo1/0/N:8,7,6,16,15,14,23,22,17,29,28,9,34,33,1,38,37,2,42,41,10,45,43,47,49,48,46,44,18,39,40,24,35,36,30,31,32,25,26,27,19,20,21,11,12,13,50,51,52,3,4,5,53,54,55,56,57,58/rA:156cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9s14;s10;s11;s12;s13;s15;s16;s18;s19;s20;s21;s22;s23;s24s25;s26;s27;s28;s29;s31;s32;s33;s34;s35;s36;s37;s38;s39s41;s40;s42;s44;s45;s46;s47s48;;;s50s51;d3;d4;d5;s3s50;s4s51;s5s52;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;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;/rC:;-.5,-.866,0;-8.5,-.866,0;-13.5,-2.5981,0;-10.134,-3.2321,0;-2,3.4641,0;-27.5,-2.5981,0;-10.134,-22.2321,0;-.5,.866,0;-1.5,-.866,0;-7.5,-.866,0;-14.5,-2.5981,0;-10.134,-4.2321,0;-1.5,2.5981,0;-26.5,-2.5981,0;-10.134,-21.2321,0;-1,1.7321,0;-2.5,-.866,0;-6.5,-.866,0;-15.5,-2.5981,0;-10.134,-5.2321,0;-25.5,-2.5981,0;-10.134,-20.2321,0;-3.5,-.866,0;-5.5,-.866,0;-16.5,-2.5981,0;-10.134,-6.2321,0;-24.5,-2.5981,0;-10.134,-19.2321,0;-4.5,-.866,0;-17.5,-2.5981,0;-10.134,-7.2321,0;-23.5,-2.5981,0;-10.134,-18.2321,0;-18.5,-2.5981,0;-10.134,-8.2321,0;-22.5,-2.5981,0;-10.134,-17.2321,0;-19.5,-2.5981,0;-10.134,-9.2321,0;-21.5,-2.5981,0;-10.134,-16.2321,0;-20.5,-2.5981,0;-10.134,-10.2321,0;-10.134,-15.2321,0;-10.134,-11.2321,0;-10.134,-14.2321,0;-10.134,-12.2321,0;-10.134,-13.2321,0;-10,-1.7321,0;-12,-1.7321,0;-11,-1.7321,0;-9,0,0;-13,-3.4641,0;-9.2679,-2.7321,0;-9,-1.7321,0;-13,-1.7321,0;-11,-2.7321,0;.5,0,0;-.25,-1.299,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-27.5,-3.0981,0;-27.5,-2.0981,0;-28,-2.5981,0;-9.634,-22.2321,0;-10.634,-22.2321,0;-10.134,-22.7321,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-7.5,-1.366,0;-7.5,-.366,0;-14.5,-3.0981,0;-14.5,-2.0981,0;-9.634,-4.2321,0;-10.634,-4.2321,0;-1.933,2.3481,0;-1.067,2.8481,0;-26.5,-2.0981,0;-26.5,-3.0981,0;-10.634,-21.2321,0;-9.634,-21.2321,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-6.5,-1.366,0;-6.5,-.366,0;-15.5,-3.0981,0;-15.5,-2.0981,0;-9.634,-5.2321,0;-10.634,-5.2321,0;-25.5,-2.0981,0;-25.5,-3.0981,0;-10.634,-20.2321,0;-9.634,-20.2321,0;-3.5,-.366,0;-3.5,-1.366,0;-5.5,-1.366,0;-5.5,-.366,0;-16.5,-3.0981,0;-16.5,-2.0981,0;-9.634,-6.2321,0;-10.634,-6.2321,0;-24.5,-2.0981,0;-24.5,-3.0981,0;-10.634,-19.2321,0;-9.634,-19.2321,0;-4.5,-.366,0;-4.5,-1.366,0;-17.5,-3.0981,0;-17.5,-2.0981,0;-9.634,-7.2321,0;-10.634,-7.2321,0;-23.5,-2.0981,0;-23.5,-3.0981,0;-10.634,-18.2321,0;-9.634,-18.2321,0;-18.5,-3.0981,0;-18.5,-2.0981,0;-9.634,-8.2321,0;-10.634,-8.2321,0;-22.5,-2.0981,0;-22.5,-3.0981,0;-10.634,-17.2321,0;-9.634,-17.2321,0;-19.5,-3.0981,0;-19.5,-2.0981,0;-9.634,-9.2321,0;-10.634,-9.2321,0;-21.5,-2.0981,0;-21.5,-3.0981,0;-10.634,-16.2321,0;-9.634,-16.2321,0;-20.5,-3.0981,0;-20.5,-2.0981,0;-9.634,-10.2321,0;-10.634,-10.2321,0;-10.634,-15.2321,0;-9.634,-15.2321,0;-9.634,-11.2321,0;-10.634,-11.2321,0;-10.634,-14.2321,0;-9.634,-14.2321,0;-9.634,-12.2321,0;-10.634,-12.2321,0;-10.634,-13.2321,0;-9.634,-13.2321,0;-10,-1.2321,0;-10,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;-11,-1.2321,0;
DuplicatesChEBI180867
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180867.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180867.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180867.sdf