CompChem-Database: details for selected entry

ChEBI189629 (103824)

FormulaC66H110O6
MW999.59
InChIKeyVNPBOUSFGBJKQE-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms182
Number_Heavy_Atoms72
Number_Rings0
Number_Bonds181
Rotat_Bonds56
Unbranched_Chain21
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP20.78
logP20.264
PSA78.9
MR318.965
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-365.44453
PM7_Total_Energy_ev-11364.96628
PM7_Electronic_Energy_ev-190694.00036
PM7_Dipole_Debye3.46756
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.531
PM7_LUMO_Energy_ev0.756
PM7_COSMO_Area_square_ang911.95
PM7_COSMO_Volue_cubic_ang1510.82
PM7_Electron_Affinity_ev-0.756
PM7_Ionization_Energy_ev9.531
PM7_Energy_Gap_ev10.287
PM7_Global_Hardness_ev5.1435
PM7_Global_Softness_ev0.1944201419267036
PM7_Chemical_Potential_ev-4.3875
PM7_Electronigativity_ev4.3875
PM7_Back_Donation_Energy_ev-1.285875
PM7_Electrophilicity_ev1.8713090551181102
OPENEYE_Name[(2~{S})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(10~{Z},13~{Z})-nonadeca-10,13-dienoyl]oxy-propyl] (~{Z})-docos-13-enoate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCC=CCC=CCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCC/C=CC/C=CCCCCC)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C66H110O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-38-40-43-46-49-52-55-58-64(67)70-61-63(72-66(69)60-57-54-51-48-45-42-37-30-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-39-36-34-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25-30,33,35,40,43,49,52,63H,4-6,8-9,11-15,17,20,22-24,31-32,34,36-39,41-42,44-48,50-51,53-62H2,1-3H3
InChI_3D1S/C66H110O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-38-40-43-46-49-52-55-58-64(67)70-61-63(72-66(69)60-57-54-51-48-45-42-37-30-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-39-36-34-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25-30,33,35,40,43,49,52,63H,4-6,8-9,11-15,17,20,22-24,31-32,34,36-39,41-42,44-48,50-51,53-62H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,29-26-,30-27-,35-33-,43-40-,52-49-/t63-/m1/s1
AuxInfo1/0/N:22,24,23,31,41,40,13,49,48,9,55,42,28,57,33,7,51,15,5,44,11,26,35,30,3,17,12,1,18,16,25,36,2,45,4,52,34,27,58,6,61,43,8,63,50,29,62,56,10,59,60,14,53,54,32,46,47,37,38,39,64,65,66,19,20,21,67,68,69,70,71,72/rA:182cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;w9;w10;w11;w12;;w17;;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s12;s13s22;s14;s15;s16;s17;s18;s19s32;s20;s21;s23;s24;s33;s34;s35;s36;s38;s39;s40s42;s41;s43;s44;s45;s46;s47;s49;s50;s51s55;s52;s53;s54s56;s58;s59;s61s62;;;s64s65;d19;d20;d21;s19s64;s20s65;s21s66;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;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;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s65;s66;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-5,-1.7321,0;4,3.4641,0;10,16.4641,0;10,14.4641,0;-5.5,-2.5981,0;4.5,2.5981,0;10.866,16.9641,0;9.134,13.9641,0;25,3.4641,0;24.5,4.3301,0;7.5,2.5981,0;12.5,4.3301,0;9.134,4.9641,0;-4.5,-4.3301,0;10.866,21.9641,0;33,3.4641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;10,15.4641,0;-5,-3.4641,0;5.5,2.5981,0;10.866,17.9641,0;9.134,12.9641,0;26,3.4641,0;23.5,4.3301,0;6.5,2.5981,0;13.5,4.3301,0;9.134,5.9641,0;10.866,20.9641,0;32,3.4641,0;10.866,18.9641,0;9.134,11.9641,0;27,3.4641,0;22.5,4.3301,0;14.5,4.3301,0;9.134,6.9641,0;10.866,19.9641,0;31,3.4641,0;9.134,10.9641,0;28,3.4641,0;21.5,4.3301,0;15.5,4.3301,0;9.134,7.9641,0;30,3.4641,0;9.134,9.9641,0;29,3.4641,0;20.5,4.3301,0;16.5,4.3301,0;9.134,8.9641,0;19.5,4.3301,0;17.5,4.3301,0;18.5,4.3301,0;9,3.4641,0;11,3.4641,0;10,3.4641,0;8,1.7321,0;12,5.1962,0;8.2679,4.4641,0;8,3.4641,0;12,3.4641,0;10,4.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.8971,0;9.567,16.7141,0;10.433,14.2141,0;-6,-2.5981,0;4.25,2.1651,0;11.299,16.7141,0;8.701,14.2141,0;24.75,3.0311,0;24.75,4.7631,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;10.366,21.9641,0;11.366,21.9641,0;10.866,22.4641,0;33,3.9641,0;33,2.9641,0;33.5,3.4641,0;-.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,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;10.5,15.4641,0;9.5,15.4641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.0981,0;5.5,2.0981,0;10.366,17.9641,0;11.366,17.9641,0;9.634,12.9641,0;8.634,12.9641,0;26,3.9641,0;26,2.9641,0;23.5,3.8301,0;23.5,4.8301,0;6.5,2.0981,0;6.5,3.0981,0;13.5,4.8301,0;13.5,3.8301,0;8.634,5.9641,0;9.634,5.9641,0;11.366,20.9641,0;10.366,20.9641,0;32,2.9641,0;32,3.9641,0;10.366,18.9641,0;11.366,18.9641,0;9.634,11.9641,0;8.634,11.9641,0;27,3.9641,0;27,2.9641,0;22.5,3.8301,0;22.5,4.8301,0;14.5,4.8301,0;14.5,3.8301,0;8.634,6.9641,0;9.634,6.9641,0;11.366,19.9641,0;10.366,19.9641,0;31,2.9641,0;31,3.9641,0;9.634,10.9641,0;8.634,10.9641,0;28,3.9641,0;28,2.9641,0;21.5,3.8301,0;21.5,4.8301,0;15.5,4.8301,0;15.5,3.8301,0;8.634,7.9641,0;9.634,7.9641,0;30,2.9641,0;30,3.9641,0;9.634,9.9641,0;8.634,9.9641,0;29,3.9641,0;29,2.9641,0;20.5,3.8301,0;20.5,4.8301,0;16.5,4.8301,0;16.5,3.8301,0;8.634,8.9641,0;9.634,8.9641,0;19.5,3.8301,0;19.5,4.8301,0;17.5,4.8301,0;17.5,3.8301,0;18.5,3.8301,0;18.5,4.8301,0;9,2.9641,0;9,3.9641,0;11,3.9641,0;11,2.9641,0;10,2.9641,0;
DuplicatesChEBI189629
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189629.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189629.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189629.sdf