CompChem-Database: details for selected entry

ChEBI184683 (99376)

FormulaC49H90O6
MW775.25
InChIKeyLOMNPHGHKLBTBF-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms145
Number_Heavy_Atoms55
Number_Rings0
Number_Bonds144
Rotat_Bonds46
Unbranched_Chain17
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP17.36
logP15.2003
PSA78.9
MR240.564
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-440.91757
PM7_Total_Energy_ev-9010.01561
PM7_Electronic_Energy_ev-124437.97883
PM7_Dipole_Debye3.6551
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.574
PM7_LUMO_Energy_ev0.873
PM7_COSMO_Area_square_ang807.37
PM7_COSMO_Volue_cubic_ang1191.64
PM7_Electron_Affinity_ev-0.873
PM7_Ionization_Energy_ev9.574
PM7_Energy_Gap_ev10.447
PM7_Global_Hardness_ev5.2235
PM7_Global_Softness_ev0.19144251938355508
PM7_Chemical_Potential_ev-4.3505
PM7_Electronigativity_ev4.3505
PM7_Back_Donation_Energy_ev-1.305875
PM7_Electrophilicity_ev1.8117019479276348
OPENEYE_Name[(2~{R})-2-tetradecanoyloxy-3-[(~{Z})-tetradec-9-enoyl]oxy-propyl] (~{Z})-octadec-11-enoate
SMILESC(=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCCCCC)CCCC
Canonical_SMILESCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=CCCCC)COC(=O)CCCCCCCCC/C=CCCCCCC
InChI1/C49H90O6/c1-4-7-10-13-16-19-22-23-24-25-28-30-33-36-39-42-48(51)54-45-46(55-49(52)43-40-37-34-31-27-21-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-26-20-17-14-11-8-5-2/h14,17,19,22,46H,4-13,15-16,18,20-21,23-45H2,1-3H3
InChI_3D1S/C49H90O6/c1-4-7-10-13-16-19-22-23-24-25-28-30-33-36-39-42-48(51)54-45-46(55-49(52)43-40-37-34-31-27-21-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-26-20-17-14-11-8-5-2/h14,17,19,22,46H,4-13,15-16,18,20-21,23-45H2,1-3H3/b17-14-,22-19-/t46-/m0/s1
AuxInfo1/0/N:9,8,10,19,18,20,28,21,29,30,11,36,22,1,41,13,2,44,3,12,46,4,14,24,32,23,45,38,31,42,43,37,39,40,33,34,35,25,26,27,15,16,17,47,48,49,5,6,7,50,51,52,53,54,55/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s18;s13;s12;s14;s15;s16;s17;s19;s20;s22s28;s23;s24;s25;s26;s27;s29;s31s33;s32;s34;s35;s36;s38s39;s40;s41;s43;s44s45;;;s47s48;d5;d6;d7;s5s47;s6s48;s7s49;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;/rC:;-.5,-.866,0;-24,-1.7321,0;-23.5,-2.5981,0;-8.5,-.866,0;-13.5,-2.5981,0;-10.134,-3.2321,0;-2,3.4641,0;-30,-1.7321,0;-10.134,-16.2321,0;-.5,.866,0;-1.5,-.866,0;-25,-1.7321,0;-22.5,-2.5981,0;-7.5,-.866,0;-14.5,-2.5981,0;-10.134,-4.2321,0;-1.5,2.5981,0;-29,-1.7321,0;-10.134,-15.2321,0;-1,1.7321,0;-26,-1.7321,0;-2.5,-.866,0;-21.5,-2.5981,0;-6.5,-.866,0;-15.5,-2.5981,0;-10.134,-5.2321,0;-28,-1.7321,0;-10.134,-14.2321,0;-27,-1.7321,0;-3.5,-.866,0;-20.5,-2.5981,0;-5.5,-.866,0;-16.5,-2.5981,0;-10.134,-6.2321,0;-10.134,-13.2321,0;-4.5,-.866,0;-19.5,-2.5981,0;-17.5,-2.5981,0;-10.134,-7.2321,0;-10.134,-12.2321,0;-18.5,-2.5981,0;-10.134,-8.2321,0;-10.134,-11.2321,0;-10.134,-9.2321,0;-10.134,-10.2321,0;-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;-23.75,-1.299,0;-23.75,-3.0311,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-30,-2.2321,0;-30,-1.2321,0;-30.5,-1.7321,0;-9.634,-16.2321,0;-10.634,-16.2321,0;-10.134,-16.7321,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-25,-2.2321,0;-25,-1.2321,0;-22.5,-2.0981,0;-22.5,-3.0981,0;-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;-29,-1.2321,0;-29,-2.2321,0;-10.634,-15.2321,0;-9.634,-15.2321,0;-.567,1.9821,0;-1.433,1.4821,0;-26,-2.2321,0;-26,-1.2321,0;-2.5,-.366,0;-2.5,-1.366,0;-21.5,-2.0981,0;-21.5,-3.0981,0;-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;-28,-1.2321,0;-28,-2.2321,0;-10.634,-14.2321,0;-9.634,-14.2321,0;-27,-2.2321,0;-27,-1.2321,0;-3.5,-.366,0;-3.5,-1.366,0;-20.5,-2.0981,0;-20.5,-3.0981,0;-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;-10.634,-13.2321,0;-9.634,-13.2321,0;-4.5,-.366,0;-4.5,-1.366,0;-19.5,-2.0981,0;-19.5,-3.0981,0;-17.5,-3.0981,0;-17.5,-2.0981,0;-9.634,-7.2321,0;-10.634,-7.2321,0;-10.634,-12.2321,0;-9.634,-12.2321,0;-18.5,-2.0981,0;-18.5,-3.0981,0;-9.634,-8.2321,0;-10.634,-8.2321,0;-10.634,-11.2321,0;-9.634,-11.2321,0;-9.634,-9.2321,0;-10.634,-9.2321,0;-10.634,-10.2321,0;-9.634,-10.2321,0;-10,-1.2321,0;-10,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;-11,-1.2321,0;
DuplicatesChEBI184683
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184683.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184683.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184683.sdf