CompChem-Database: details for selected entry

ChEBI186557 (101073)

FormulaC54H94O6
MW839.33
InChIKeyDBXAFMJIHCHVPI-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms154
Number_Heavy_Atoms60
Number_Rings0
Number_Bonds153
Rotat_Bonds48
Unbranched_Chain19
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP17.46
logP16.4788
PSA78.9
MR263.177
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-393.45904
PM7_Total_Energy_ev-9676.55662
PM7_Electronic_Energy_ev-142189.33233
PM7_Dipole_Debye3.50759
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.558
PM7_LUMO_Energy_ev0.867
PM7_COSMO_Area_square_ang864.26
PM7_COSMO_Volue_cubic_ang1311.56
PM7_Electron_Affinity_ev-0.867
PM7_Ionization_Energy_ev9.558
PM7_Energy_Gap_ev10.425
PM7_Global_Hardness_ev5.2125
PM7_Global_Softness_ev0.19184652278177458
PM7_Chemical_Potential_ev-4.3455
PM7_Electronigativity_ev4.3455
PM7_Back_Donation_Energy_ev-1.303125
PM7_Electrophilicity_ev1.8113544604316547
OPENEYE_Name[(2~{R})-2-[(~{Z})-heptadec-9-enoyl]oxy-3-[(~{Z})-tetradec-9-enoyl]oxy-propyl] (8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoate
SMILESC(=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCC)OC(=O)CCCCCCCC=CCCCCCCC)CC=CCCCCC
Canonical_SMILESCCCCCCC/C=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=CCCCC)COC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC
InChI1/C54H94O6/c1-4-7-10-13-16-19-22-24-26-27-28-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-25-23-20-17-14-11-8-5-2/h15-16,18-19,23-26,28,30,51H,4-14,17,20-22,27,29,31-50H2,1-3H3
InChI_3D1S/C54H94O6/c1-4-7-10-13-16-19-22-24-26-27-28-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-25-23-20-17-14-11-8-5-2/h15-16,18-19,23-26,28,30,51H,4-14,17,20-22,27,29,31-50H2,1-3H3/b18-15-,19-16-,25-23-,26-24-,30-28-/t51-/m1/s1
AuxInfo1/0/N:15,16,14,29,30,28,40,41,33,31,49,21,19,43,7,5,35,8,3,23,22,17,9,1,10,2,18,4,24,6,34,20,36,44,32,45,50,42,51,47,46,48,38,37,39,26,25,27,53,52,54,12,11,13,56,55,57,59,58,60/rA:154cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;w9;;;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s20;s21s28;s22;s23;s24;s25;s26;s27;s29s31;s30;s32;s35;s34;s36;s37s42;s38;s39;s41s43;s44s47;s45s48;;;s52s53;d11;d12;d13;s11s52;s12s53;s13s54;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;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;-23.5,-2.5981,0;-23,-3.4641,0;-12.5,-12.5981,0;-11.634,-12.0981,0;-10,-1.7321,0;-15,-3.4641,0;-11.634,-4.0981,0;-27.5,-2.5981,0;4.5,2.5981,0;-12.5,-19.5981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;-24.5,-2.5981,0;-22,-3.4641,0;-12.5,-13.5981,0;-11.634,-11.0981,0;-9,-1.7321,0;-16,-3.4641,0;-11.634,-5.0981,0;-26.5,-2.5981,0;3.5,2.5981,0;-12.5,-18.5981,0;1.5,2.5981,0;-5,-1.7321,0;-25.5,-2.5981,0;-21,-3.4641,0;-12.5,-14.5981,0;-11.634,-10.0981,0;-8,-1.7321,0;-17,-3.4641,0;-11.634,-6.0981,0;2.5,2.5981,0;-12.5,-17.5981,0;-6,-1.7321,0;-12.5,-15.5981,0;-20,-3.4641,0;-11.634,-9.0981,0;-7,-1.7321,0;-18,-3.4641,0;-11.634,-7.0981,0;-12.5,-16.5981,0;-19,-3.4641,0;-11.634,-8.0981,0;-11.5,-2.5981,0;-13.5,-2.5981,0;-12.5,-2.5981,0;-10.5,-.866,0;-14.5,-4.3301,0;-10.7679,-3.5981,0;-10.5,-2.5981,0;-14.5,-2.5981,0;-12.5,-3.5981,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-2.75,-2.1651,0;-23.25,-2.1651,0;-23.25,-3.8971,0;-12.933,-12.3481,0;-11.201,-12.3481,0;-27.5,-3.0981,0;-27.5,-2.0981,0;-28,-2.5981,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-12,-19.5981,0;-13,-19.5981,0;-12.5,-20.0981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-2.2321,0;-4,-1.2321,0;-24.5,-3.0981,0;-24.5,-2.0981,0;-22,-2.9641,0;-22,-3.9641,0;-12,-13.5981,0;-13,-13.5981,0;-12.134,-11.0981,0;-11.134,-11.0981,0;-9,-1.2321,0;-9,-2.2321,0;-16,-3.9641,0;-16,-2.9641,0;-11.134,-5.0981,0;-12.134,-5.0981,0;-26.5,-2.0981,0;-26.5,-3.0981,0;3.5,3.0981,0;3.5,2.0981,0;-13,-18.5981,0;-12,-18.5981,0;1.5,2.0981,0;1.5,3.0981,0;-5,-2.2321,0;-5,-1.2321,0;-25.5,-3.0981,0;-25.5,-2.0981,0;-21,-2.9641,0;-21,-3.9641,0;-12,-14.5981,0;-13,-14.5981,0;-12.134,-10.0981,0;-11.134,-10.0981,0;-8,-1.2321,0;-8,-2.2321,0;-17,-3.9641,0;-17,-2.9641,0;-11.134,-6.0981,0;-12.134,-6.0981,0;2.5,3.0981,0;2.5,2.0981,0;-13,-17.5981,0;-12,-17.5981,0;-6,-2.2321,0;-6,-1.2321,0;-12,-15.5981,0;-13,-15.5981,0;-20,-2.9641,0;-20,-3.9641,0;-12.134,-9.0981,0;-11.134,-9.0981,0;-7,-1.2321,0;-7,-2.2321,0;-18,-3.9641,0;-18,-2.9641,0;-11.134,-7.0981,0;-12.134,-7.0981,0;-13,-16.5981,0;-12,-16.5981,0;-19,-2.9641,0;-19,-3.9641,0;-12.134,-8.0981,0;-11.134,-8.0981,0;-11.5,-2.0981,0;-11.5,-3.0981,0;-13.5,-3.0981,0;-13.5,-2.0981,0;-12.5,-2.0981,0;
DuplicatesChEBI186557
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186557.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186557.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186557.sdf