CompChem-Database: details for selected entry

ChEBI186250_s0 (100797)

FormulaC42H79O9P
MW759.05
InChIKeyXBCUJZGDZGNJIG-UXVJKGHBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms131
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds130
Rotat_Bonds44
Unbranched_Chain19
Chiral_Centers2
ONatoms9
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP12.03
logP11.2526
PSA141.56
MR219.275
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-558.00373
PM7_Total_Energy_ev-9063.08642
PM7_Electronic_Energy_ev-117765.43133
PM7_Dipole_Debye2.72507
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.598
PM7_LUMO_Energy_ev-0.391
PM7_COSMO_Area_square_ang712.99
PM7_COSMO_Volue_cubic_ang1109.35
PM7_Electron_Affinity_ev0.391
PM7_Ionization_Energy_ev9.598
PM7_Energy_Gap_ev9.207
PM7_Global_Hardness_ev4.6035
PM7_Global_Softness_ev0.21722602367763658
PM7_Chemical_Potential_ev-4.9945
PM7_Electronigativity_ev4.9945
PM7_Back_Donation_Energy_ev-1.150875
PM7_Electrophilicity_ev2.7093548658629305
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecoxy-ethyl] (8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoate
SMILESC(=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O)CC=CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI1/C42H79O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-42(45)51-41(39-50-52(46,47)49-37-40(44)36-43)38-48-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,40-41,43-44H,3-10,12,14-16,18,20,23-39H2,1-2H3,(H,46,47)/f/h46H
InChI_3D1S/C42H79O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-42(45)51-41(39-50-52(46,47)49-37-40(44)36-43)38-48-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,40-41,43-44H,3-10,12,14-16,18,20,23-39H2,1-2H3,(H,46,47)/b13-11-,19-17-,22-21-/t40-,41+/m0/s1
AuxInfo1/1/N:8,9,15,16,20,21,17,24,12,25,5,26,3,27,10,28,1,29,2,11,4,6,30,13,31,18,32,22,33,23,34,19,35,14,36,37,39,38,40,41,42,7,45,46,43,44,47,49,50,51,48,52/E:(46,47)/F:8,9,15,16,20,21,17,24,12,25,5,26,3,27,10,28,1,29,2,11,4,6,30,13,31,18,32,22,33,23,34,19,35,14,36,37,39,38,40,41,42,7,45,46,43,47,44,49,50,51,48,52/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s12;s13;s14;s15s17;s16;s18;s19s22;s21;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;;;;;s37s39;s38s40;d7;;s37;s41;;s7s42;s36s38;s39;s40;d44s47s50s51;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;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;s42;s45;s46;s47;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-10,-1.7321,0;4.5,2.5981,0;-11.5,15.4019,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;-9,-1.7321,0;3.5,2.5981,0;-11.5,14.4019,0;1.5,2.5981,0;-5,-1.7321,0;-8,-1.7321,0;2.5,2.5981,0;-11.5,13.4019,0;-6,-1.7321,0;-7,-1.7321,0;-11.5,12.4019,0;-11.5,11.4019,0;-11.5,10.4019,0;-11.5,9.4019,0;-11.5,8.4019,0;-11.5,7.4019,0;-11.5,6.4019,0;-11.5,5.4019,0;-11.5,4.4019,0;-11.5,3.4019,0;-11.5,2.4019,0;-11.5,1.4019,0;-11.5,.4019,0;-7.5,-5.5981,0;-11.5,-1.5981,0;-9.5,-5.5981,0;-11.5,-3.5981,0;-8.5,-5.5981,0;-11.5,-2.5981,0;-10.5,-.866,0;-11.5,-6.5981,0;-6.5,-5.5981,0;-8.5,-6.5981,0;-12.5,-5.5981,0;-10.5,-2.5981,0;-11.5,-.5981,0;-10.5,-5.5981,0;-11.5,-4.5981,0;-11.5,-5.5981,0;.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;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-12,15.4019,0;-11,15.4019,0;-11.5,15.9019,0;-.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;-9,-1.2321,0;-9,-2.2321,0;3.5,3.0981,0;3.5,2.0981,0;-11,14.4019,0;-12,14.4019,0;1.5,2.0981,0;1.5,3.0981,0;-5,-2.2321,0;-5,-1.2321,0;-8,-1.2321,0;-8,-2.2321,0;2.5,3.0981,0;2.5,2.0981,0;-11,13.4019,0;-12,13.4019,0;-6,-2.2321,0;-6,-1.2321,0;-7,-1.2321,0;-7,-2.2321,0;-11,12.4019,0;-12,12.4019,0;-11,11.4019,0;-12,11.4019,0;-11,10.4019,0;-12,10.4019,0;-11,9.4019,0;-12,9.4019,0;-11,8.4019,0;-12,8.4019,0;-11,7.4019,0;-12,7.4019,0;-11,6.4019,0;-12,6.4019,0;-11,5.4019,0;-12,5.4019,0;-11,4.4019,0;-12,4.4019,0;-11,3.4019,0;-12,3.4019,0;-11,2.4019,0;-12,2.4019,0;-11,1.4019,0;-12,1.4019,0;-11,.4019,0;-12,.4019,0;-7.5,-5.0981,0;-7.5,-6.0981,0;-12,-1.5981,0;-11,-1.5981,0;-9.5,-6.0981,0;-9.5,-5.0981,0;-11,-3.5981,0;-12,-3.5981,0;-8.5,-5.0981,0;-12,-2.5981,0;-6.25,-5.1651,0;-8.067,-6.8481,0;-12.75,-6.0311,0;
DuplicatesChEBI186250_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186250_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186250_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186250_s0.sdf