CompChem-Database: details for selected entry

ChEBI187443_s0 (101865)

FormulaC46H81O9P
MW809.11
InChIKeySXOXECGKJGBUBU-VQOIMOGQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms137
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds136
Rotat_Bonds45
Unbranched_Chain21
Chiral_Centers2
ONatoms9
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP12.05
logP12.141
PSA141.56
MR237.081
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-500.60341
PM7_Total_Energy_ev-9579.70794
PM7_Electronic_Energy_ev-124842.76729
PM7_Dipole_Debye3.5772
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.428
PM7_LUMO_Energy_ev-0.466
PM7_COSMO_Area_square_ang801.33
PM7_COSMO_Volue_cubic_ang1135.88
PM7_Electron_Affinity_ev0.466
PM7_Ionization_Energy_ev9.428
PM7_Energy_Gap_ev8.962
PM7_Global_Hardness_ev4.481
PM7_Global_Softness_ev0.2231644722160232
PM7_Chemical_Potential_ev-4.947
PM7_Electronigativity_ev4.947
PM7_Back_Donation_Energy_ev-1.12025
PM7_Electrophilicity_ev2.730730752064271
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-octadecoxy-ethyl] (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)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CC/C=CC/C=CC/C=C/C/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI1/C46H81O9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-46(49)55-45(43-54-56(50,51)53-41-44(48)40-47)42-52-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,44-45,47-48H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-43H2,1-2H3,(H,50,51)/f/h50H
InChI_3D1S/C46H81O9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-46(49)55-45(43-54-56(50,51)53-41-44(48)40-47)42-52-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,44-45,47-48H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-43H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-/t44-,45+/m0/s1
AuxInfo1/1/N:14,15,21,24,11,25,9,26,19,27,7,28,5,29,17,30,3,31,1,32,16,2,4,18,33,6,34,8,35,20,36,10,37,12,38,22,39,23,40,41,43,42,44,45,46,13,49,50,47,48,51,53,54,55,52,56/E:(50,51)/F:14,15,21,24,11,25,9,26,19,27,7,28,5,29,17,30,3,31,1,32,16,2,4,18,33,6,34,8,35,20,36,10,37,12,38,22,39,23,40,41,43,42,44,45,46,13,49,50,47,51,48,53,54,55,52,56/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s14;s12;s13s22;s15;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;;;;;s41s43;s42s44;d13;;s41;s45;;s13s46;s40s42;s43;s44;d48s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;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;s46;s49;s50;s51;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-2.5,-.866,0;-3,3.4641,0;-3,-1.7321,0;-4,3.4641,0;-5,-1.7321,0;-5,5.1962,0;-5.5,-2.5981,0;-6,5.1962,0;-7.5,7.7942,0;-4.5,-4.3301,0;-24.8205,-.4737,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-4,-1.7321,0;-4.5,4.3301,0;-5,-3.4641,0;-6.5,6.0622,0;-7,6.9282,0;-23.9545,.0263,0;-23.0885,.5263,0;-22.2224,1.0263,0;-21.3564,1.5263,0;-20.4904,2.0263,0;-19.6244,2.5263,0;-18.7583,3.0263,0;-17.8923,3.5263,0;-17.0263,4.0263,0;-16.1602,4.5263,0;-15.2942,5.0263,0;-14.4282,5.5263,0;-13.5622,6.0263,0;-12.6961,6.5263,0;-11.8301,7.0263,0;-10.9641,7.5263,0;-10.0981,8.0263,0;-2.9019,7.5622,0;-8.366,9.0263,0;-3.9019,9.2942,0;-6.634,10.0263,0;-3.4019,8.4282,0;-7.5,9.5263,0;-8.5,7.7942,0;-4.0359,11.5263,0;-2.4019,6.6962,0;-2.5359,8.9282,0;-5.4019,11.8923,0;-7,8.6603,0;-9.232,8.5263,0;-4.4019,10.1603,0;-5.768,10.5263,0;-4.9019,11.0263,0;.5,0,0;-.75,2.1651,0;-.25,-1.299,0;-2.25,1.299,0;-2.75,-.433,0;-2.75,3.8971,0;-2.75,-2.1651,0;-4.25,3.0311,0;-5.25,-1.299,0;-4.75,5.6292,0;-6,-2.5981,0;-6.25,4.7631,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;-25.0705,-.0407,0;-24.5705,-.9067,0;-25.2535,-.7237,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,2.8481,0;-2.933,2.3481,0;-4,-1.2321,0;-4,-2.2321,0;-4.067,4.5801,0;-4.933,4.0801,0;-4.567,-3.2141,0;-5.433,-3.7141,0;-6.067,6.3122,0;-6.933,5.8122,0;-7.433,6.6782,0;-6.567,7.1782,0;-23.7045,-.4067,0;-24.2045,.4593,0;-22.8385,.0933,0;-23.3385,.9593,0;-21.9724,.5933,0;-22.4724,1.4593,0;-21.1064,1.0933,0;-21.6064,1.9593,0;-20.2404,1.5933,0;-20.7404,2.4593,0;-19.3744,2.0933,0;-19.8744,2.9593,0;-18.5083,2.5933,0;-19.0083,3.4593,0;-17.6423,3.0933,0;-18.1423,3.9593,0;-16.7763,3.5933,0;-17.2763,4.4593,0;-15.9102,4.0933,0;-16.4102,4.9593,0;-15.0442,4.5933,0;-15.5442,5.4593,0;-14.1782,5.0933,0;-14.6782,5.9593,0;-13.3122,5.5933,0;-13.8122,6.4593,0;-12.4461,6.0933,0;-12.9461,6.9593,0;-11.5801,6.5933,0;-12.0801,7.4593,0;-10.7141,7.0933,0;-11.2141,7.9593,0;-9.8481,7.5933,0;-10.3481,8.4593,0;-3.3349,7.3122,0;-2.4689,7.8122,0;-8.616,9.4593,0;-8.116,8.5933,0;-3.4689,9.5442,0;-4.3349,9.0442,0;-6.384,9.5933,0;-6.884,10.4593,0;-3.8349,8.1782,0;-7.75,9.9593,0;-2.6519,6.2631,0;-2.1029,8.6782,0;-5.1519,12.3253,0;
DuplicatesChEBI187443_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187443_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187443_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187443_s0.sdf