CompChem-Database: details for selected entry

ChEBI184496 (99205)

FormulaC54H100O5
MW829.38
InChIKeyQLJCFMWAJRKWEQ-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms159
Number_Heavy_Atoms59
Number_Rings0
Number_Bonds158
Rotat_Bonds50
Unbranched_Chain20
Chiral_Centers1
ONatoms5
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP20.16
logP17.4002
PSA61.83
MR263.925
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-400.26152
PM7_Total_Energy_ev-9463.3607
PM7_Electronic_Energy_ev-136631.3658
PM7_Dipole_Debye4.0209
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.388
PM7_LUMO_Energy_ev0.977
PM7_COSMO_Area_square_ang869.25
PM7_COSMO_Volue_cubic_ang1355.73
PM7_Electron_Affinity_ev-0.977
PM7_Ionization_Energy_ev9.388
PM7_Energy_Gap_ev10.365
PM7_Global_Hardness_ev5.1825
PM7_Global_Softness_ev0.1929570670525808
PM7_Chemical_Potential_ev-4.2055
PM7_Electronigativity_ev4.2055
PM7_Back_Donation_Energy_ev-1.295625
PM7_Electrophilicity_ev1.7063415581283166
OPENEYE_Name[(2~{R})-3-octadecoxy-2-pentadecanoyloxy-propyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate
SMILESC(=CCC=CCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC)CC=CCC
Canonical_SMILESCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=CC/C=CC/C=CCC)COCCCCCCCCCCCCCCCCCC
InChI1/C54H100O5/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-57-50-52(59-54(56)48-45-42-39-36-32-24-21-18-15-12-9-6-3)51-58-53(55)47-44-41-38-35-33-30-28-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,28,52H,4-7,9-10,12-16,18-19,21-25,27,29-51H2,1-3H3
InChI_3D1S/C54H100O5/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-57-50-52(59-54(56)48-45-42-39-36-32-24-21-18-15-12-9-6-3)51-58-53(55)47-44-41-38-35-33-30-28-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,28,52H,4-7,9-10,12-16,18-19,21-25,27,29-51H2,1-3H3/b11-8-,20-17-,28-26-/t52-/m1/s1
AuxInfo1/0/N:11,9,10,19,14,18,24,5,23,29,3,28,33,12,32,36,1,35,39,2,38,41,13,40,42,4,43,6,44,15,45,37,20,46,25,34,47,30,31,48,26,27,49,21,22,50,16,17,51,53,52,54,7,8,55,56,59,57,58/rA:159cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;;s1s3;s2s4;s5s9;s6;s7;s8;s10;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s26;s27;s28;s29;s31;s32;s33;s34;s35;s36;s37s38;s39;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;;;s52s53;d7;d8;s7s52;s8s54;s51s53;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;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;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-11,-1.7321,0;-12.634,.634,0;-1.5,4.3301,0;-12.634,14.634,0;-33.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-10,-1.7321,0;-12.634,1.634,0;-12.634,13.634,0;-32.5,-.866,0;-5,-1.7321,0;-9,-1.7321,0;-12.634,2.634,0;-12.634,12.634,0;-31.5,-.866,0;-6,-1.7321,0;-8,-1.7321,0;-12.634,3.634,0;-12.634,11.634,0;-30.5,-.866,0;-7,-1.7321,0;-12.634,4.634,0;-12.634,10.634,0;-29.5,-.866,0;-12.634,5.634,0;-12.634,9.634,0;-28.5,-.866,0;-12.634,6.634,0;-12.634,8.634,0;-27.5,-.866,0;-12.634,7.634,0;-26.5,-.866,0;-25.5,-.866,0;-24.5,-.866,0;-23.5,-.866,0;-22.5,-.866,0;-21.5,-.866,0;-20.5,-.866,0;-19.5,-.866,0;-18.5,-.866,0;-17.5,-.866,0;-16.5,-.866,0;-12.5,-.866,0;-14.5,-.866,0;-13.5,-.866,0;-11.5,-2.5981,0;-11.768,.134,0;-11.5,-.866,0;-13.5,.134,0;-15.5,-.866,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-12.134,14.634,0;-13.134,14.634,0;-12.634,15.134,0;-33.5,-1.366,0;-33.5,-.366,0;-34,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-10,-2.2321,0;-10,-1.2321,0;-12.134,1.634,0;-13.134,1.634,0;-13.134,13.634,0;-12.134,13.634,0;-32.5,-.366,0;-32.5,-1.366,0;-5,-1.2321,0;-5,-2.2321,0;-9,-2.2321,0;-9,-1.2321,0;-12.134,2.634,0;-13.134,2.634,0;-13.134,12.634,0;-12.134,12.634,0;-31.5,-.366,0;-31.5,-1.366,0;-6,-1.2321,0;-6,-2.2321,0;-8,-2.2321,0;-8,-1.2321,0;-12.134,3.634,0;-13.134,3.634,0;-13.134,11.634,0;-12.134,11.634,0;-30.5,-.366,0;-30.5,-1.366,0;-7,-1.2321,0;-7,-2.2321,0;-12.134,4.634,0;-13.134,4.634,0;-13.134,10.634,0;-12.134,10.634,0;-29.5,-.366,0;-29.5,-1.366,0;-12.134,5.634,0;-13.134,5.634,0;-13.134,9.634,0;-12.134,9.634,0;-28.5,-.366,0;-28.5,-1.366,0;-12.134,6.634,0;-13.134,6.634,0;-13.134,8.634,0;-12.134,8.634,0;-27.5,-.366,0;-27.5,-1.366,0;-12.134,7.634,0;-13.134,7.634,0;-26.5,-.366,0;-26.5,-1.366,0;-25.5,-1.366,0;-25.5,-.366,0;-24.5,-1.366,0;-24.5,-.366,0;-23.5,-1.366,0;-23.5,-.366,0;-22.5,-1.366,0;-22.5,-.366,0;-21.5,-1.366,0;-21.5,-.366,0;-20.5,-1.366,0;-20.5,-.366,0;-19.5,-1.366,0;-19.5,-.366,0;-18.5,-1.366,0;-18.5,-.366,0;-17.5,-1.366,0;-17.5,-.366,0;-16.5,-1.366,0;-16.5,-.366,0;-12.5,-1.366,0;-12.5,-.366,0;-14.5,-.366,0;-14.5,-1.366,0;-13.5,-1.366,0;
DuplicatesChEBI184496
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184496.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184496.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184496.sdf