CompChem-Database: details for selected entry

ChEBI188311_s0 (102661)

FormulaC47H89O10P
MW845.19
InChIKeyCNTGVCVFGPEWKQ-JDVNFPLTNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms147
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds146
Rotat_Bonds50
Unbranched_Chain21
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP14.58
logP12.9537
PSA158.63
MR243.984
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-650.28568
PM7_Total_Energy_ev-10109.50796
PM7_Electronic_Energy_ev-129405.96416
PM7_Dipole_Debye5.35702
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.563
PM7_LUMO_Energy_ev-0.549
PM7_COSMO_Area_square_ang870.06
PM7_COSMO_Volue_cubic_ang1199.18
PM7_Electron_Affinity_ev0.549
PM7_Ionization_Energy_ev9.563
PM7_Energy_Gap_ev9.014
PM7_Global_Hardness_ev4.507
PM7_Global_Softness_ev0.2218770800976259
PM7_Chemical_Potential_ev-5.056
PM7_Electronigativity_ev5.056
PM7_Back_Donation_Energy_ev-1.12675
PM7_Electrophilicity_ev2.8359369869092523
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-nonadecanoyloxy-ethyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI1/C47H89O10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-47(51)57-45(43-56-58(52,53)55-41-44(49)40-48)42-54-46(50)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,44-45,48-49H,3-10,12,14-16,18,20-43H2,1-2H3,(H,52,53)/f/h52H
InChI_3D1S/C47H89O10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-47(51)57-45(43-56-58(52,53)55-41-44(49)40-48)42-54-46(50)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,44-45,48-49H,3-10,12,14-16,18,20-43H2,1-2H3,(H,52,53)/b13-11-,19-17-/t44-,45+/m0/s1
AuxInfo1/1/N:7,8,14,15,20,21,16,25,10,29,3,33,1,36,9,38,2,40,4,41,11,17,22,39,26,37,30,35,34,31,32,27,28,23,24,18,19,12,13,42,44,43,45,46,47,5,6,51,52,48,49,50,53,54,56,57,55,58/E:(52,53)/F:7,8,14,15,20,21,16,25,10,29,3,33,1,36,9,38,2,40,4,41,11,17,22,39,26,37,30,35,34,31,32,27,28,23,24,18,19,12,13,42,44,43,45,46,47,5,6,51,52,48,49,53,50,54,56,57,55,58/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30s32;s31;s33;s35;s36;s37;s38;s39s40;;;;;s42s44;s43s45;d5;d6;;s42;s46;;s5s43;s6s47;s44;s45;d50s53s56s57;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;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;s47;s51;s52;s53;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;13.866,4.2321,0;11.5,2.5981,0;2,-5.1962,0;13.866,22.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;13.866,5.2321,0;10.5,2.5981,0;1.5,-4.3301,0;13.866,21.2321,0;.5,-2.5981,0;1.5,2.5981,0;13.866,6.2321,0;9.5,2.5981,0;1,-3.4641,0;13.866,20.2321,0;2.5,2.5981,0;13.866,7.2321,0;8.5,2.5981,0;13.866,19.2321,0;3.5,2.5981,0;13.866,8.2321,0;7.5,2.5981,0;13.866,18.2321,0;4.5,2.5981,0;13.866,9.2321,0;6.5,2.5981,0;13.866,17.2321,0;5.5,2.5981,0;13.866,10.2321,0;13.866,16.2321,0;13.866,11.2321,0;13.866,15.2321,0;13.866,12.2321,0;13.866,14.2321,0;13.866,13.2321,0;9,-1.2679,0;13,2.7321,0;11,-1.2679,0;13,.7321,0;10,-1.2679,0;13,1.7321,0;14.732,3.7321,0;12,3.4641,0;13,-2.2679,0;8,-1.2679,0;10,-2.2679,0;14,-1.2679,0;13,3.7321,0;12,1.7321,0;12,-1.2679,0;13,-.2679,0;13,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;14.366,22.2321,0;13.366,22.2321,0;13.866,22.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;14.366,5.2321,0;13.366,5.2321,0;10.5,3.0981,0;10.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;13.366,21.2321,0;14.366,21.2321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;14.366,6.2321,0;13.366,6.2321,0;9.5,3.0981,0;9.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;13.366,20.2321,0;14.366,20.2321,0;2.5,2.0981,0;2.5,3.0981,0;14.366,7.2321,0;13.366,7.2321,0;8.5,3.0981,0;8.5,2.0981,0;13.366,19.2321,0;14.366,19.2321,0;3.5,2.0981,0;3.5,3.0981,0;14.366,8.2321,0;13.366,8.2321,0;7.5,3.0981,0;7.5,2.0981,0;13.366,18.2321,0;14.366,18.2321,0;4.5,2.0981,0;4.5,3.0981,0;14.366,9.2321,0;13.366,9.2321,0;6.5,3.0981,0;6.5,2.0981,0;13.366,17.2321,0;14.366,17.2321,0;5.5,2.0981,0;5.5,3.0981,0;14.366,10.2321,0;13.366,10.2321,0;13.366,16.2321,0;14.366,16.2321,0;14.366,11.2321,0;13.366,11.2321,0;13.366,15.2321,0;14.366,15.2321,0;14.366,12.2321,0;13.366,12.2321,0;13.366,14.2321,0;14.366,14.2321,0;14.366,13.2321,0;13.366,13.2321,0;9,-.7679,0;9,-1.7679,0;13.5,2.7321,0;12.5,2.7321,0;11,-1.7679,0;11,-.7679,0;12.5,.7321,0;13.5,.7321,0;10,-.7679,0;13.5,1.7321,0;7.75,-.8349,0;9.567,-2.5179,0;14.25,-1.701,0;
DuplicatesChEBI188311_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188311_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188311_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188311_s0.sdf