CompChem-Database: details for selected entry

ChEBI186878_s0 (101362)

FormulaC48H91O9P
MW843.22
InChIKeyQMQNELYYLPVINC-JDVNFPLTNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms149
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds148
Rotat_Bonds50
Unbranched_Chain22
Chiral_Centers2
ONatoms9
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors3
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP15.08
logP13.9408
PSA141.56
MR248.117
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-588.222
PM7_Total_Energy_ev-9962.74391
PM7_Electronic_Energy_ev-143767.07948
PM7_Dipole_Debye4.79
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.345
PM7_LUMO_Energy_ev-0.407
PM7_COSMO_Area_square_ang795.63
PM7_COSMO_Volue_cubic_ang1241.32
PM7_Electron_Affinity_ev0.407
PM7_Ionization_Energy_ev9.345
PM7_Energy_Gap_ev8.938
PM7_Global_Hardness_ev4.469
PM7_Global_Softness_ev0.22376370552696354
PM7_Chemical_Potential_ev-4.876
PM7_Electronigativity_ev4.876
PM7_Back_Donation_Energy_ev-1.11725
PM7_Electrophilicity_ev2.660033117028418
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-icos-1-enoxy]ethyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILESCCCCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI1/C48H91O9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-48(51)57-47(45-56-58(52,53)55-43-46(50)42-49)44-54-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,39,41,46-47,49-50H,3-10,12,14-16,18,20-38,40,42-45H2,1-2H3,(H,52,53)/f/h52H
InChI_3D1S/C48H91O9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-48(51)57-47(45-56-58(52,53)55-43-46(50)42-49)44-54-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,39,41,46-47,49-50H,3-10,12,14-16,18,20-38,40,42-45H2,1-2H3,(H,52,53)/b13-11-,19-17-,41-39-/t46-,47+/m0/s1
AuxInfo1/1/N:8,9,15,16,21,22,17,26,11,30,3,34,1,37,10,39,2,41,4,42,12,40,18,23,38,27,36,31,32,35,28,33,24,29,19,25,13,20,5,14,6,43,45,44,46,47,48,7,51,52,49,50,53,54,56,57,55,58/E:(52,53)/F:8,9,15,16,21,22,17,26,11,30,3,34,1,37,10,39,2,41,4,42,12,40,18,23,38,27,36,31,32,35,28,33,24,29,19,25,13,20,5,14,6,43,45,44,46,47,48,7,51,52,49,53,50,54,56,57,55,58/rA:149cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;s1s2;s3;s4;s5;s7;s8;s9;s11;s12;s13;s14;s15s17;s16;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31s33;s32;s34;s36;s37;s38;s39;s40s41;;;;;s43s45;s44s46;d7;;s43;s47;;s6s44;s7s48;s45;s46;d50s53s56s57;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;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s48;s51;s52;s53;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-5.4019,16.3564,0;-6.2679,15.8564,0;-6.5,12.9904,0;2,-5.1962,0;-5.4019,34.3564,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-5.4019,17.3564,0;-6,12.1244,0;1.5,-4.3301,0;-5.4019,33.3564,0;.5,-2.5981,0;-1.5,4.3301,0;-5.4019,18.3564,0;-5.5,11.2583,0;1,-3.4641,0;-5.4019,32.3564,0;-2,5.1962,0;-5.4019,19.3564,0;-5,10.3923,0;-5.4019,31.3564,0;-2.5,6.0622,0;-5.4019,20.3564,0;-4.5,9.5263,0;-5.4019,30.3564,0;-3,6.9282,0;-5.4019,21.3564,0;-4,8.6603,0;-5.4019,29.3564,0;-3.5,7.7942,0;-5.4019,22.3564,0;-5.4019,28.3564,0;-5.4019,23.3564,0;-5.4019,27.3564,0;-5.4019,24.3564,0;-5.4019,26.3564,0;-5.4019,25.3564,0;-8.5981,8.8923,0;-7.134,14.3564,0;-9.5981,10.6244,0;-8.866,13.3564,0;-9.0981,9.7583,0;-8,13.8564,0;-6,13.8564,0;-11.4641,11.8564,0;-8.0981,8.0263,0;-9.9641,9.2583,0;-11.0981,13.2224,0;-6.2679,14.8564,0;-7.5,12.9904,0;-10.0981,11.4904,0;-9.732,12.8564,0;-10.5981,12.3564,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-4.9689,16.1064,0;-6.701,16.1064,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-4.9019,34.3564,0;-5.9019,34.3564,0;-5.4019,34.8564,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-4.9019,17.3564,0;-5.9019,17.3564,0;-5.567,12.3744,0;-6.433,11.8744,0;1.933,-4.0801,0;1.067,-4.5801,0;-5.9019,33.3564,0;-4.9019,33.3564,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-4.9019,18.3564,0;-5.9019,18.3564,0;-5.067,11.5083,0;-5.933,11.0083,0;1.433,-3.2141,0;.567,-3.7141,0;-5.9019,32.3564,0;-4.9019,32.3564,0;-2.433,4.9462,0;-1.567,5.4462,0;-4.9019,19.3564,0;-5.9019,19.3564,0;-4.567,10.6423,0;-5.433,10.1423,0;-5.9019,31.3564,0;-4.9019,31.3564,0;-2.933,5.8122,0;-2.067,6.3122,0;-4.9019,20.3564,0;-5.9019,20.3564,0;-4.067,9.7763,0;-4.933,9.2763,0;-5.9019,30.3564,0;-4.9019,30.3564,0;-3.433,6.6782,0;-2.567,7.1782,0;-4.9019,21.3564,0;-5.9019,21.3564,0;-3.567,8.9103,0;-4.433,8.4103,0;-5.9019,29.3564,0;-4.9019,29.3564,0;-3.933,7.5442,0;-3.067,8.0442,0;-4.9019,22.3564,0;-5.9019,22.3564,0;-5.9019,28.3564,0;-4.9019,28.3564,0;-4.9019,23.3564,0;-5.9019,23.3564,0;-5.9019,27.3564,0;-4.9019,27.3564,0;-4.9019,24.3564,0;-5.9019,24.3564,0;-5.9019,26.3564,0;-4.9019,26.3564,0;-4.9019,25.3564,0;-5.9019,25.3564,0;-8.1651,9.1423,0;-9.0311,8.6423,0;-7.384,14.7894,0;-6.884,13.9234,0;-10.0311,10.3744,0;-9.1651,10.8744,0;-8.616,12.9234,0;-9.116,13.7894,0;-8.6651,10.0083,0;-8.25,14.2894,0;-7.5981,8.0263,0;-9.9641,8.7583,0;-11.5981,13.2224,0;
DuplicatesChEBI186878_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186878_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186878_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186878_s0.sdf