CompChem-Database: details for selected entry

ChEBI191341 (105174)

FormulaC47H82O5
MW727.16
InChIKeyYFAFVULQEQGYAK-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms134
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds133
Rotat_Bonds42
Unbranched_Chain23
Chiral_Centers1
ONatoms5
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors1
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP14.84
logP13.9575
PSA72.83
MR229.405
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-317.76567
PM7_Total_Energy_ev-8358.31454
PM7_Electronic_Energy_ev-111768.84497
PM7_Dipole_Debye2.4092
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.349
PM7_LUMO_Energy_ev0.738
PM7_COSMO_Area_square_ang722.55
PM7_COSMO_Volue_cubic_ang1113.4
PM7_Electron_Affinity_ev-0.738
PM7_Ionization_Energy_ev9.349
PM7_Energy_Gap_ev10.087
PM7_Global_Hardness_ev5.0435
PM7_Global_Softness_ev0.1982750074353128
PM7_Chemical_Potential_ev-4.3055
PM7_Electronigativity_ev4.3055
PM7_Back_Donation_Energy_ev-1.260875
PM7_Electrophilicity_ev1.8377446465747993
OPENEYE_Name[(1~{S})-1-(hydroxymethyl)-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-ethyl] (~{Z})-tetracos-15-enoate
SMILESC(=CCC=CCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)CC=CCC=CCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)CO
InChI1/C47H82O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-47(50)52-45(43-48)44-51-46(49)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,27,29,33,35,45,48H,3-11,13,15-16,21-26,28,30-32,34,36-44H2,1-2H3
InChI_3D1S/C47H82O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-47(50)52-45(43-48)44-51-46(49)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,27,29,33,35,45,48H,3-11,13,15-16,21-26,28,30-32,34,36-44H2,1-2H3/b14-12-,19-17-,20-18-,29-27-,35-33-/t45-/m0/s1
AuxInfo1/0/N:14,13,25,24,32,31,36,27,37,19,33,8,28,6,20,17,9,4,10,2,21,29,34,38,15,40,1,42,3,44,16,43,5,41,7,39,18,35,26,30,22,23,45,46,47,11,12,50,48,49,51,52/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s18s22;s19;s20;s21;s23;s24s27;s25;s28;s29;s30;s32;s33s36;s34;s35;s38;s39;s40;s41;s42s43;;;s45s46;d11;d12;s45;s11s46;s12s47;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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;s50;/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;-9.5,-16.866,0;-10.366,-16.366,0;-7,-1.7321,0;-10.366,-2.366,0;7,3.4641,0;-9.5,-24.866,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-9.5,-17.866,0;-10.366,-15.366,0;-6,-1.7321,0;-10.366,-3.366,0;6,3.4641,0;-9.5,-23.866,0;-5,-1.7321,0;4,3.4641,0;-9.5,-18.866,0;-10.366,-14.366,0;-10.366,-4.366,0;5,3.4641,0;-9.5,-22.866,0;-9.5,-19.866,0;-10.366,-13.366,0;-10.366,-5.366,0;-9.5,-21.866,0;-9.5,-20.866,0;-10.366,-12.366,0;-10.366,-6.366,0;-10.366,-11.366,0;-10.366,-7.366,0;-10.366,-10.366,0;-10.366,-8.366,0;-10.366,-9.366,0;-10.5,-.866,0;-8.5,-.866,0;-9.5,-.866,0;-7.5,-2.5981,0;-11.232,-1.866,0;-11.5,-.866,0;-7.5,-.866,0;-9.5,-1.866,0;.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;-9.067,-16.616,0;-10.799,-16.616,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-10,-24.866,0;-9,-24.866,0;-9.5,-25.366,0;-.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,-17.866,0;-9,-17.866,0;-9.866,-15.366,0;-10.866,-15.366,0;-6,-2.2321,0;-6,-1.2321,0;-10.866,-3.366,0;-9.866,-3.366,0;6,3.9641,0;6,2.9641,0;-9,-23.866,0;-10,-23.866,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-10,-18.866,0;-9,-18.866,0;-9.866,-14.366,0;-10.866,-14.366,0;-10.866,-4.366,0;-9.866,-4.366,0;5,3.9641,0;5,2.9641,0;-9,-22.866,0;-10,-22.866,0;-10,-19.866,0;-9,-19.866,0;-9.866,-13.366,0;-10.866,-13.366,0;-10.866,-5.366,0;-9.866,-5.366,0;-9,-21.866,0;-10,-21.866,0;-10,-20.866,0;-9,-20.866,0;-9.866,-12.366,0;-10.866,-12.366,0;-10.866,-6.366,0;-9.866,-6.366,0;-9.866,-11.366,0;-10.866,-11.366,0;-10.866,-7.366,0;-9.866,-7.366,0;-9.866,-10.366,0;-10.866,-10.366,0;-10.866,-8.366,0;-9.866,-8.366,0;-9.866,-9.366,0;-10.866,-9.366,0;-10.5,-.366,0;-10.5,-1.366,0;-8.5,-1.366,0;-8.5,-.366,0;-9.5,-.366,0;-11.75,-.433,0;
DuplicatesChEBI191341
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191341.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191341.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191341.sdf