CompChem-Database: details for selected entry

ChEBI184509 (99215)

FormulaC51H96O5
MW789.32
InChIKeyMIRPCUBTALEDQC-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms152
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds151
Rotat_Bonds48
Unbranched_Chain19
Chiral_Centers1
ONatoms5
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP18.93
logP16.4539
PSA61.83
MR249.978
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-406.60804
PM7_Total_Energy_ev-9041.16293
PM7_Electronic_Energy_ev-129991.08836
PM7_Dipole_Debye2.75716
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.591
PM7_LUMO_Energy_ev0.964
PM7_COSMO_Area_square_ang838.1
PM7_COSMO_Volue_cubic_ang1220.14
PM7_Electron_Affinity_ev-0.964
PM7_Ionization_Energy_ev9.591
PM7_Energy_Gap_ev10.555
PM7_Global_Hardness_ev5.2775
PM7_Global_Softness_ev0.18948365703458075
PM7_Chemical_Potential_ev-4.3135
PM7_Electronigativity_ev4.3135
PM7_Back_Donation_Energy_ev-1.319375
PM7_Electrophilicity_ev1.762793202273804
OPENEYE_Name[(2~{S})-2-octadecoxy-3-[(~{Z})-tetradec-9-enoyl]oxy-propyl] (~{Z})-hexadec-9-enoate
SMILESC(=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OCCCCCCCCCCCCCCCCCC)CCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCO[C@H](COC(=O)CCCCCCC/C=CCCCCCC)COC(=O)CCCCCCC/C=CCCCC
InChI1/C51H96O5/c1-4-7-10-13-16-19-22-24-25-26-28-31-34-37-40-43-46-54-49(47-55-50(52)44-41-38-35-32-29-21-18-15-12-9-6-3)48-56-51(53)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h15,18,20,23,49H,4-14,16-17,19,21-22,24-48H2,1-3H3
InChI_3D1S/C51H96O5/c1-4-7-10-13-16-19-22-24-25-26-28-31-34-37-40-43-46-54-49(47-55-50(52)44-41-38-35-32-29-21-18-15-12-9-6-3)48-56-51(53)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h15,18,20,23,49H,4-14,16-17,19,21-22,24-48H2,1-3H3/b18-15-,23-20-/t49-/m0/s1
AuxInfo1/0/N:9,8,7,18,17,16,26,25,19,32,27,10,35,20,1,36,12,2,37,3,11,38,4,39,40,41,13,42,21,22,43,28,29,44,33,34,45,30,31,46,23,24,47,14,15,48,49,50,51,5,6,52,53,56,54,55/rA:152cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s16;s12;s11;s13;s14;s15;s17;s18;s20s25;s21;s22;s23;s24;s26;s28s30;s29s31;s32;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;;;s49s50;d5;d6;s5s49;s6s50;s48s51;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;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;/rC:;-.5,-.866,0;-22,-1.7321,0;-21.5,-2.5981,0;-8.5,-.866,0;-13.5,-2.5981,0;-2,3.4641,0;-28,-1.7321,0;-11,-20.7321,0;-.5,.866,0;-1.5,-.866,0;-23,-1.7321,0;-20.5,-2.5981,0;-7.5,-.866,0;-14.5,-2.5981,0;-1.5,2.5981,0;-27,-1.7321,0;-11,-19.7321,0;-1,1.7321,0;-24,-1.7321,0;-2.5,-.866,0;-19.5,-2.5981,0;-6.5,-.866,0;-15.5,-2.5981,0;-26,-1.7321,0;-11,-18.7321,0;-25,-1.7321,0;-3.5,-.866,0;-18.5,-2.5981,0;-5.5,-.866,0;-16.5,-2.5981,0;-11,-17.7321,0;-4.5,-.866,0;-17.5,-2.5981,0;-11,-16.7321,0;-11,-15.7321,0;-11,-14.7321,0;-11,-13.7321,0;-11,-12.7321,0;-11,-11.7321,0;-11,-10.7321,0;-11,-9.7321,0;-11,-8.7321,0;-11,-7.7321,0;-11,-6.7321,0;-11,-5.7321,0;-11,-4.7321,0;-11,-3.7321,0;-10,-1.7321,0;-12,-1.7321,0;-11,-1.7321,0;-9,0,0;-13,-3.4641,0;-9,-1.7321,0;-13,-1.7321,0;-11,-2.7321,0;.5,0,0;-.25,-1.299,0;-21.75,-1.299,0;-21.75,-3.0311,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-28,-2.2321,0;-28,-1.2321,0;-28.5,-1.7321,0;-11.5,-20.7321,0;-10.5,-20.7321,0;-11,-21.2321,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-23,-2.2321,0;-23,-1.2321,0;-20.5,-2.0981,0;-20.5,-3.0981,0;-7.5,-1.366,0;-7.5,-.366,0;-14.5,-3.0981,0;-14.5,-2.0981,0;-1.933,2.3481,0;-1.067,2.8481,0;-27,-1.2321,0;-27,-2.2321,0;-10.5,-19.7321,0;-11.5,-19.7321,0;-.567,1.9821,0;-1.433,1.4821,0;-24,-2.2321,0;-24,-1.2321,0;-2.5,-.366,0;-2.5,-1.366,0;-19.5,-2.0981,0;-19.5,-3.0981,0;-6.5,-1.366,0;-6.5,-.366,0;-15.5,-3.0981,0;-15.5,-2.0981,0;-26,-1.2321,0;-26,-2.2321,0;-10.5,-18.7321,0;-11.5,-18.7321,0;-25,-2.2321,0;-25,-1.2321,0;-3.5,-.366,0;-3.5,-1.366,0;-18.5,-2.0981,0;-18.5,-3.0981,0;-5.5,-1.366,0;-5.5,-.366,0;-16.5,-3.0981,0;-16.5,-2.0981,0;-10.5,-17.7321,0;-11.5,-17.7321,0;-4.5,-.366,0;-4.5,-1.366,0;-17.5,-2.0981,0;-17.5,-3.0981,0;-10.5,-16.7321,0;-11.5,-16.7321,0;-11.5,-15.7321,0;-10.5,-15.7321,0;-11.5,-14.7321,0;-10.5,-14.7321,0;-11.5,-13.7321,0;-10.5,-13.7321,0;-11.5,-12.7321,0;-10.5,-12.7321,0;-11.5,-11.7321,0;-10.5,-11.7321,0;-11.5,-10.7321,0;-10.5,-10.7321,0;-11.5,-9.7321,0;-10.5,-9.7321,0;-11.5,-8.7321,0;-10.5,-8.7321,0;-11.5,-7.7321,0;-10.5,-7.7321,0;-11.5,-6.7321,0;-10.5,-6.7321,0;-11.5,-5.7321,0;-10.5,-5.7321,0;-11.5,-4.7321,0;-10.5,-4.7321,0;-11.5,-3.7321,0;-10.5,-3.7321,0;-10,-1.2321,0;-10,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;-11,-1.2321,0;
DuplicatesChEBI184509
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184509.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184509.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184509.sdf