CompChem-Database: details for selected entry

ChEBI185445 (100075)

FormulaC51H94O6
MW803.3
InChIKeyVOPGNDGERQMMJW-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms151
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds150
Rotat_Bonds48
Unbranched_Chain17
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP18.35
logP15.9805
PSA78.9
MR250.178
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-457.19878
PM7_Total_Energy_ev-9309.98409
PM7_Electronic_Energy_ev-137900.14237
PM7_Dipole_Debye3.45375
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.592
PM7_LUMO_Energy_ev0.865
PM7_COSMO_Area_square_ang780.25
PM7_COSMO_Volue_cubic_ang1338.79
PM7_Electron_Affinity_ev-0.865
PM7_Ionization_Energy_ev9.592
PM7_Energy_Gap_ev10.457
PM7_Global_Hardness_ev5.2285
PM7_Global_Softness_ev0.1912594434350196
PM7_Chemical_Potential_ev-4.3635
PM7_Electronigativity_ev4.3635
PM7_Back_Donation_Energy_ev-1.307125
PM7_Electrophilicity_ev1.8208025485320838
OPENEYE_Name[(1~{S})-1-[[(~{Z})-hexadec-9-enoyl]oxymethyl]-2-tetradecanoyloxy-ethyl] (~{Z})-octadec-11-enoate
SMILESC(=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCC)CCCCCC
Canonical_SMILESCCCCCC/C=CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=CCCCCCC)COC(=O)CCCCCCCCCCCCC
InChI1/C51H94O6/c1-4-7-10-13-16-19-22-24-25-27-30-33-36-39-42-45-51(54)57-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19-20,22-23,48H,4-18,21,24-47H2,1-3H3
InChI_3D1S/C51H94O6/c1-4-7-10-13-16-19-22-24-25-27-30-33-36-39-42-45-51(54)57-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19-20,22-23,48H,4-18,21,24-47H2,1-3H3/b22-19-,23-20-/t48-/m0/s1
AuxInfo1/0/N:9,8,10,19,18,20,29,28,30,32,31,38,22,21,43,12,11,46,2,1,48,4,3,14,24,13,34,47,23,40,45,33,44,41,39,42,36,35,37,26,25,27,16,15,17,50,49,51,6,5,7,53,52,54,56,55,57/rA:151cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s28;s22s29;s23;s24;s25;s26;s27;s30;s33s35;s34;s36;s37;s38;s40s42;s41;s43;s45;s46s47;;;s49s50;d5;d6;d7;s5s49;s6s50;s7s51;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;/rC:;-11,-13.7321,0;-.5,-.866,0;-10.134,-13.2321,0;-8.5,-.866,0;-13.5,-2.5981,0;-10.134,-3.2321,0;-3,5.1962,0;-11,-19.7321,0;-26.5,-2.5981,0;-.5,.866,0;-11,-14.7321,0;-1.5,-.866,0;-10.134,-12.2321,0;-7.5,-.866,0;-14.5,-2.5981,0;-10.134,-4.2321,0;-2.5,4.3301,0;-11,-18.7321,0;-25.5,-2.5981,0;-1,1.7321,0;-11,-15.7321,0;-2.5,-.866,0;-10.134,-11.2321,0;-6.5,-.866,0;-15.5,-2.5981,0;-10.134,-5.2321,0;-2,3.4641,0;-11,-17.7321,0;-24.5,-2.5981,0;-1.5,2.5981,0;-11,-16.7321,0;-3.5,-.866,0;-10.134,-10.2321,0;-5.5,-.866,0;-16.5,-2.5981,0;-10.134,-6.2321,0;-23.5,-2.5981,0;-4.5,-.866,0;-10.134,-9.2321,0;-17.5,-2.5981,0;-10.134,-7.2321,0;-22.5,-2.5981,0;-10.134,-8.2321,0;-18.5,-2.5981,0;-21.5,-2.5981,0;-19.5,-2.5981,0;-20.5,-2.5981,0;-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;-11.433,-13.4821,0;-.25,-1.299,0;-9.701,-13.4821,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-10.5,-19.7321,0;-11.5,-19.7321,0;-11,-20.2321,0;-26.5,-3.0981,0;-26.5,-2.0981,0;-27,-2.5981,0;-.933,.616,0;-.067,1.116,0;-10.5,-14.7321,0;-11.5,-14.7321,0;-1.5,-.366,0;-1.5,-1.366,0;-10.634,-12.2321,0;-9.634,-12.2321,0;-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;-2.933,4.0801,0;-2.067,4.5801,0;-11.5,-18.7321,0;-10.5,-18.7321,0;-25.5,-2.0981,0;-25.5,-3.0981,0;-.567,1.9821,0;-1.433,1.4821,0;-10.5,-15.7321,0;-11.5,-15.7321,0;-2.5,-.366,0;-2.5,-1.366,0;-10.634,-11.2321,0;-9.634,-11.2321,0;-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;-2.433,3.2141,0;-1.567,3.7141,0;-11.5,-17.7321,0;-10.5,-17.7321,0;-24.5,-2.0981,0;-24.5,-3.0981,0;-1.067,2.8481,0;-1.933,2.3481,0;-10.5,-16.7321,0;-11.5,-16.7321,0;-3.5,-.366,0;-3.5,-1.366,0;-10.634,-10.2321,0;-9.634,-10.2321,0;-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;-23.5,-2.0981,0;-23.5,-3.0981,0;-4.5,-.366,0;-4.5,-1.366,0;-10.634,-9.2321,0;-9.634,-9.2321,0;-17.5,-3.0981,0;-17.5,-2.0981,0;-9.634,-7.2321,0;-10.634,-7.2321,0;-22.5,-2.0981,0;-22.5,-3.0981,0;-10.634,-8.2321,0;-9.634,-8.2321,0;-18.5,-3.0981,0;-18.5,-2.0981,0;-21.5,-2.0981,0;-21.5,-3.0981,0;-19.5,-3.0981,0;-19.5,-2.0981,0;-20.5,-2.0981,0;-20.5,-3.0981,0;-10,-1.2321,0;-10,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;-11,-1.2321,0;
DuplicatesChEBI185445
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185445.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185445.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185445.sdf