CompChem-Database: details for selected entry

ChEBI185718_s0 (100315)

FormulaC42H77O9P
MW757.04
InChIKeyNMUBSPLMQBOPGV-UXVJKGHBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms129
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds128
Rotat_Bonds43
Unbranched_Chain19
Chiral_Centers2
ONatoms9
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors3
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP11.46
logP11.3762
PSA141.56
MR218.801
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-535.34825
PM7_Total_Energy_ev-9035.45203
PM7_Electronic_Energy_ev-121188.0088
PM7_Dipole_Debye4.05886
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.108
PM7_LUMO_Energy_ev-0.448
PM7_COSMO_Area_square_ang707.78
PM7_COSMO_Volue_cubic_ang1092.3
PM7_Electron_Affinity_ev0.448
PM7_Ionization_Energy_ev9.108
PM7_Energy_Gap_ev8.66
PM7_Global_Hardness_ev4.33
PM7_Global_Softness_ev0.23094688221709006
PM7_Chemical_Potential_ev-4.778
PM7_Electronigativity_ev4.778
PM7_Back_Donation_Energy_ev-1.0825
PM7_Electrophilicity_ev2.6361759815242496
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-hexadec-1-enoxy]ethyl] (8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoate
SMILESC(=CCC=CCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O)CC=CCCCCC
Canonical_SMILESCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI1/C42H77O9P/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/h11,13,17,19,21-22,33,35,40-41,43-44H,3-10,12,14-16,18,20,23-32,34,36-39H2,1-2H3,(H,46,47)/f/h46H
InChI_3D1S/C42H77O9P/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/h11,13,17,19,21-22,33,35,40-41,43-44H,3-10,12,14-16,18,20,23-32,34,36-39H2,1-2H3,(H,46,47)/b13-11-,19-17-,22-21-,35-33-/t40-,41+/m0/s1
AuxInfo1/1/N:10,11,18,19,24,25,20,29,14,31,5,33,3,35,12,36,1,34,2,13,4,6,32,15,30,21,27,26,22,28,16,23,7,17,8,37,39,38,40,41,42,9,45,46,43,44,47,48,50,51,49,52/E:(46,47)/F:10,11,18,19,24,25,20,29,14,31,5,33,3,35,12,36,1,34,2,13,4,6,32,15,30,21,27,26,22,28,16,23,7,17,8,37,39,38,40,41,42,9,45,46,43,47,44,48,50,51,49,52/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;s1s3;s2s4;s5;s6;s7;s9;s10;s11;s14;s15;s16;s17;s18s20;s19;s21;s22;s23s26;s25;s27;s29;s30;s31;s32;s33;s34s35;;;;;s37s39;s38s40;d9;;s37;s41;;s8s38;s9s42;s39;s40;d44s47s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;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;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;2.4019,-12.8923,0;3.2679,-12.3923,0;3.5,-9.5263,0;4.5,2.5981,0;2.4019,-26.8923,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;2.4019,-13.8923,0;3,-8.6603,0;3.5,2.5981,0;2.4019,-25.8923,0;1.5,2.5981,0;1,-5.1962,0;2.4019,-14.8923,0;2.5,-7.7942,0;2.5,2.5981,0;2.4019,-24.8923,0;1.5,-6.0622,0;2.4019,-15.8923,0;2,-6.9282,0;2.4019,-23.8923,0;2.4019,-16.8923,0;2.4019,-22.8923,0;2.4019,-17.8923,0;2.4019,-21.8923,0;2.4019,-18.8923,0;2.4019,-20.8923,0;2.4019,-19.8923,0;5.5981,-5.4282,0;4.134,-10.8923,0;6.5981,-7.1603,0;5.866,-9.8923,0;6.0981,-6.2942,0;5,-10.3923,0;3,-10.3923,0;8.4641,-8.3923,0;5.0981,-4.5622,0;6.9641,-5.7942,0;8.0981,-9.7583,0;3.2679,-11.3923,0;4.5,-9.5263,0;7.0981,-8.0263,0;6.732,-9.3923,0;7.5981,-8.8923,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;1.9689,-12.6423,0;3.701,-12.6423,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;1.9019,-26.8923,0;2.9019,-26.8923,0;2.4019,-27.3923,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;1.9019,-13.8923,0;2.9019,-13.8923,0;2.567,-8.9103,0;3.433,-8.4103,0;3.5,3.0981,0;3.5,2.0981,0;2.9019,-25.8923,0;1.9019,-25.8923,0;1.5,2.0981,0;1.5,3.0981,0;1.433,-4.9462,0;.567,-5.4462,0;1.9019,-14.8923,0;2.9019,-14.8923,0;2.067,-8.0442,0;2.933,-7.5442,0;2.5,3.0981,0;2.5,2.0981,0;2.9019,-24.8923,0;1.9019,-24.8923,0;1.933,-5.8122,0;1.067,-6.3122,0;1.9019,-15.8923,0;2.9019,-15.8923,0;1.567,-7.1782,0;2.433,-6.6782,0;2.9019,-23.8923,0;1.9019,-23.8923,0;1.9019,-16.8923,0;2.9019,-16.8923,0;2.9019,-22.8923,0;1.9019,-22.8923,0;1.9019,-17.8923,0;2.9019,-17.8923,0;2.9019,-21.8923,0;1.9019,-21.8923,0;1.9019,-18.8923,0;2.9019,-18.8923,0;2.9019,-20.8923,0;1.9019,-20.8923,0;1.9019,-19.8923,0;2.9019,-19.8923,0;5.1651,-5.6782,0;6.0311,-5.1782,0;4.384,-11.3253,0;3.884,-10.4593,0;7.0311,-6.9103,0;6.1651,-7.4103,0;5.616,-9.4593,0;6.116,-10.3253,0;5.6651,-6.5442,0;5.25,-10.8253,0;4.5981,-4.5622,0;6.9641,-5.2942,0;8.5981,-9.7583,0;
DuplicatesChEBI185718_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185718_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185718_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185718_s0.sdf