CompChem-Database: details for selected entry

ChEBI189616 (103812)

FormulaC46H84O6
MW733.17
InChIKeyKBGGJQHFKIJGFC-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms136
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds135
Rotat_Bonds43
Unbranched_Chain17
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP16.29
logP14.03
PSA78.9
MR226.143
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-428.1127
PM7_Total_Energy_ev-8560.19017
PM7_Electronic_Energy_ev-117092.12132
PM7_Dipole_Debye2.59952
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.63
PM7_LUMO_Energy_ev0.845
PM7_COSMO_Area_square_ang731.54
PM7_COSMO_Volue_cubic_ang1118.87
PM7_Electron_Affinity_ev-0.845
PM7_Ionization_Energy_ev9.63
PM7_Energy_Gap_ev10.475
PM7_Global_Hardness_ev5.2375
PM7_Global_Softness_ev0.1909307875894988
PM7_Chemical_Potential_ev-4.3925
PM7_Electronigativity_ev4.3925
PM7_Back_Donation_Energy_ev-1.309375
PM7_Electrophilicity_ev1.8419146778042959
OPENEYE_Name[(2~{R})-3-dodecanoyloxy-2-tridecanoyloxy-propyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCC
Canonical_SMILESCCCCC/C=CC/C=CCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCC
InChI1/C46H84O6/c1-4-7-10-13-16-19-21-22-23-24-25-28-30-33-36-39-45(48)51-42-43(41-50-44(47)38-35-32-29-26-18-15-12-9-6-3)52-46(49)40-37-34-31-27-20-17-14-11-8-5-2/h16,19,22-23,43H,4-15,17-18,20-21,24-42H2,1-3H3
InChI_3D1S/C46H84O6/c1-4-7-10-13-16-19-21-22-23-24-25-28-30-33-36-39-45(48)51-42-43(41-50-44(47)38-35-32-29-26-18-15-12-9-6-3)52-46(49)40-37-34-31-27-20-17-14-11-8-5-2/h16,19,22-23,43H,4-15,17-18,20-21,24-42H2,1-3H3/b19-16-,23-22-/t43-/m1/s1
AuxInfo1/0/N:8,10,9,17,19,18,25,27,26,20,33,32,12,38,37,3,42,41,1,43,11,2,4,13,21,39,40,28,35,34,36,30,29,31,23,22,24,15,14,16,45,44,46,6,5,7,48,47,49,51,50,52/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17s20;s18;s19;s21;s22;s23;s24;s26;s27;s28s29;s30;s31;s32;s33;s35;s36;s37s39;s38;s40s42;;;s44s45;d5;d6;d7;s5s44;s6s45;s7s46;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;7.5,2.5981,0;12.5,.866,0;9.134,.2321,0;2,-5.1962,0;23.5,.866,0;9.134,-11.7679,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;6.5,2.5981,0;13.5,.866,0;9.134,-.7679,0;1.5,-4.3301,0;22.5,.866,0;9.134,-10.7679,0;.5,-2.5981,0;1.5,2.5981,0;5.5,2.5981,0;14.5,.866,0;9.134,-1.7679,0;1,-3.4641,0;21.5,.866,0;9.134,-9.7679,0;2.5,2.5981,0;4.5,2.5981,0;15.5,.866,0;9.134,-2.7679,0;20.5,.866,0;9.134,-8.7679,0;3.5,2.5981,0;16.5,.866,0;9.134,-3.7679,0;19.5,.866,0;9.134,-7.7679,0;17.5,.866,0;9.134,-4.7679,0;18.5,.866,0;9.134,-6.7679,0;9.134,-5.7679,0;9,1.7321,0;11,1.7321,0;10,1.7321,0;8,3.4641,0;12,0,0;8.268,.7321,0;8,1.7321,0;12,1.7321,0;10,.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;23.5,.366,0;23.5,1.366,0;24,.866,0;8.634,-11.7679,0;9.634,-11.7679,0;9.134,-12.2679,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;13.5,.366,0;13.5,1.366,0;8.634,-.7679,0;9.634,-.7679,0;1.933,-4.0801,0;1.067,-4.5801,0;22.5,1.366,0;22.5,.366,0;9.634,-10.7679,0;8.634,-10.7679,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;5.5,3.0981,0;5.5,2.0981,0;14.5,.366,0;14.5,1.366,0;8.634,-1.7679,0;9.634,-1.7679,0;1.433,-3.2141,0;.567,-3.7141,0;21.5,1.366,0;21.5,.366,0;9.634,-9.7679,0;8.634,-9.7679,0;2.5,2.0981,0;2.5,3.0981,0;4.5,3.0981,0;4.5,2.0981,0;15.5,.366,0;15.5,1.366,0;8.634,-2.7679,0;9.634,-2.7679,0;20.5,1.366,0;20.5,.366,0;9.634,-8.7679,0;8.634,-8.7679,0;3.5,2.0981,0;3.5,3.0981,0;16.5,.366,0;16.5,1.366,0;8.634,-3.7679,0;9.634,-3.7679,0;19.5,1.366,0;19.5,.366,0;9.634,-7.7679,0;8.634,-7.7679,0;17.5,.366,0;17.5,1.366,0;8.634,-4.7679,0;9.634,-4.7679,0;18.5,1.366,0;18.5,.366,0;9.634,-6.7679,0;8.634,-6.7679,0;8.634,-5.7679,0;9.634,-5.7679,0;9,2.2321,0;9,1.2321,0;11,1.2321,0;11,2.2321,0;10,2.2321,0;
DuplicatesChEBI189616
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189616.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189616.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189616.sdf