CompChem-Database: details for selected entry

ChEBI178414 (94548)

FormulaC45H76O5
MW697.09
InChIKeyQPSNLPWVYBNPJW-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms126
Number_Heavy_Atoms50
Number_Rings0
Number_Bonds125
Rotat_Bonds39
Unbranched_Chain21
Chiral_Centers1
ONatoms5
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors1
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP13.6
logP12.9533
PSA72.83
MR219.317
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-285.01182
PM7_Total_Energy_ev-8030.74129
PM7_Electronic_Energy_ev-107367.4269
PM7_Dipole_Debye3.06369
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.601
PM7_LUMO_Energy_ev0.745
PM7_COSMO_Area_square_ang694.33
PM7_COSMO_Volue_cubic_ang1067.2
PM7_Electron_Affinity_ev-0.745
PM7_Ionization_Energy_ev9.601
PM7_Energy_Gap_ev10.346
PM7_Global_Hardness_ev5.173
PM7_Global_Softness_ev0.19331142470520007
PM7_Chemical_Potential_ev-4.428
PM7_Electronigativity_ev4.428
PM7_Back_Donation_Energy_ev-1.29325
PM7_Electrophilicity_ev1.8951463367485017
OPENEYE_Name[(2~{R})-2-hydroxy-3-icosanoyloxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)O
InChI1/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-42-43(46)41-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,34,36,43,46H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-33,35,37-42H2,1-2H3
InChI_3D1S/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-42-43(46)41-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,34,36,43,46H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-33,35,37-42H2,1-2H3/b7-5-,13-11-,19-17-,24-22-,30-28-,36-34-/t43-/m1/s1
AuxInfo1/0/N:15,16,22,26,11,28,9,30,20,32,7,34,5,36,18,38,3,40,1,42,17,2,41,4,39,19,37,6,35,8,33,21,31,10,29,12,27,23,25,24,44,43,45,14,13,48,47,46,50,49/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s15;s12;s13s23;s14;s16;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40s41;;;s43s44;d13;d14;s45;s13s43;s14s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;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;s48;/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;2,1.7321,0;-5,-1.7321,0;4,1.7321,0;-5.5,-2.5981,0;4.5,.866,0;7.5,.866,0;12.5,2.5981,0;-4.5,-4.3301,0;31.5,2.5981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,1.7321,0;-5,-3.4641,0;5.5,.866,0;6.5,.866,0;13.5,2.5981,0;30.5,2.5981,0;14.5,2.5981,0;29.5,2.5981,0;15.5,2.5981,0;28.5,2.5981,0;16.5,2.5981,0;27.5,2.5981,0;17.5,2.5981,0;26.5,2.5981,0;18.5,2.5981,0;25.5,2.5981,0;19.5,2.5981,0;24.5,2.5981,0;20.5,2.5981,0;23.5,2.5981,0;21.5,2.5981,0;22.5,2.5981,0;9,1.7321,0;11,1.7321,0;10,1.7321,0;8,0,0;12,3.4641,0;10,2.7321,0;8,1.7321,0;12,1.732,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,3.0311,0;-2.75,-2.1651,0;1.75,1.299,0;-5.25,-1.299,0;4.25,2.1651,0;-6,-2.5981,0;4.25,.433,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;31.5,3.0981,0;31.5,2.0981,0;32,2.5981,0;-.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;3,2.2321,0;3,1.2321,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,1.366,0;5.5,.366,0;6.5,.366,0;6.5,1.366,0;13.5,3.0981,0;13.5,2.0981,0;30.5,2.0981,0;30.5,3.0981,0;14.5,3.0981,0;14.5,2.0981,0;29.5,2.0981,0;29.5,3.0981,0;15.5,3.0981,0;15.5,2.0981,0;28.5,2.0981,0;28.5,3.0981,0;16.5,3.0981,0;16.5,2.0981,0;27.5,2.0981,0;27.5,3.0981,0;17.5,3.0981,0;17.5,2.0981,0;26.5,2.0981,0;26.5,3.0981,0;18.5,3.0981,0;18.5,2.0981,0;25.5,2.0981,0;25.5,3.0981,0;19.5,3.0981,0;19.5,2.0981,0;24.5,2.0981,0;24.5,3.0981,0;20.5,3.0981,0;20.5,2.0981,0;23.5,2.0981,0;23.5,3.0981,0;21.5,3.0981,0;21.5,2.0981,0;22.5,2.0981,0;22.5,3.0981,0;9,1.2321,0;9,2.2321,0;11,2.232,0;11,1.2321,0;10,1.2321,0;9.567,2.9821,0;
DuplicatesChEBI178414
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178414.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178414.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178414.sdf