CompChem-Database: details for selected entry

ChEBI185851_s0 (100436)

FormulaC48H83O9P
MW835.15
InChIKeyMSIBTFACYQMLAF-JDVNFPLTNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms141
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds140
Rotat_Bonds46
Unbranched_Chain22
Chiral_Centers2
ONatoms9
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors3
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP12.46
logP13.0448
PSA141.56
MR246.221
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-487.41985
PM7_Total_Energy_ev-9851.65199
PM7_Electronic_Energy_ev-140994.45952
PM7_Dipole_Debye3.87173
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.384
PM7_LUMO_Energy_ev-0.413
PM7_COSMO_Area_square_ang749.93
PM7_COSMO_Volue_cubic_ang1221.7
PM7_Electron_Affinity_ev0.413
PM7_Ionization_Energy_ev9.384
PM7_Energy_Gap_ev8.971
PM7_Global_Hardness_ev4.4855
PM7_Global_Softness_ev0.22294058633374206
PM7_Chemical_Potential_ev-4.8985
PM7_Electronigativity_ev4.8985
PM7_Back_Donation_Energy_ev-1.121375
PM7_Electrophilicity_ev2.67476337643518
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-icos-1-enoxy]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(COC=CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILESCCCCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI1/C48H83O9P/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/h5,7,11,13,17,19,23-24,28,30,34,36,39,41,46-47,49-50H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-38,40,42-45H2,1-2H3,(H,52,53)/f/h52H
InChI_3D1S/C48H83O9P/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/h5,7,11,13,17,19,23-24,28,30,34,36,39,41,46-47,49-50H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-38,40,42-45H2,1-2H3,(H,52,53)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34-,41-39-/t46-,47+/m0/s1
AuxInfo1/1/N:16,17,23,27,11,29,9,31,21,33,7,35,5,37,19,39,3,41,1,42,18,40,2,4,38,20,36,6,34,8,32,22,30,10,28,12,25,24,13,26,14,43,45,44,46,47,48,15,51,52,49,50,53,54,56,57,55,58/E:(52,53)/F:16,17,23,27,11,29,9,31,21,33,7,35,5,37,19,39,3,41,1,42,18,40,2,4,38,20,36,6,34,8,32,22,30,10,28,12,25,24,13,26,14,43,45,44,46,47,48,15,51,52,49,53,50,54,56,57,55,58/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s16;s12;s13;s15s24;s17;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40s41;;;;;s43s45;s44s46;d15;;s43;s47;;s14s44;s15s48;s45;s46;d50s53s56s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;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;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;-5,-1.7321,0;-2,6.9282,0;-5.5,-2.5981,0;-1.5,7.7942,0;3.0981,8.5622,0;2.5981,9.4282,0;-.2679,9.6603,0;-4.5,-4.3301,0;21.0981,8.5622,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-5,-3.4641,0;-2,8.6603,0;4.0981,8.5622,0;-1.134,9.1603,0;20.0981,8.5622,0;5.0981,8.5622,0;19.0981,8.5622,0;6.0981,8.5622,0;18.0981,8.5622,0;7.0981,8.5622,0;17.0981,8.5622,0;8.0981,8.5622,0;16.0981,8.5622,0;9.0981,8.5622,0;15.0981,8.5622,0;10.0981,8.5622,0;14.0981,8.5622,0;11.0981,8.5622,0;13.0981,8.5622,0;12.0981,8.5622,0;-4.366,11.7583,0;1.0981,10.2942,0;-2.634,12.7583,0;.0981,12.0263,0;-3.5,12.2583,0;.5981,11.1603,0;.5981,9.1603,0;-1.4019,14.6244,0;-5.232,11.2583,0;-4,13.1244,0;-.0359,14.2583,0;1.5981,9.4282,0;-.2679,10.6603,0;-1.7679,13.2583,0;-.4019,12.8923,0;-.9019,13.7583,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-2.75,-2.1651,0;-.5,5.1962,0;-5.25,-1.299,0;-2.5,6.9282,0;-6,-2.5981,0;-1,7.7942,0;2.8481,8.1292,0;2.8481,9.8612,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;21.0981,9.0622,0;21.0981,8.0622,0;21.5981,8.5622,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-4.567,-3.2141,0;-5.433,-3.7141,0;-2.25,9.0933,0;-2.433,8.4103,0;4.0981,9.0622,0;4.0981,8.0622,0;-.884,8.7272,0;-1.384,9.5933,0;20.0981,8.0622,0;20.0981,9.0622,0;5.0981,9.0622,0;5.0981,8.0622,0;19.0981,8.0622,0;19.0981,9.0622,0;6.0981,9.0622,0;6.0981,8.0622,0;18.0981,8.0622,0;18.0981,9.0622,0;7.0981,9.0622,0;7.0981,8.0622,0;17.0981,8.0622,0;17.0981,9.0622,0;8.0981,9.0622,0;8.0981,8.0622,0;16.0981,8.0622,0;16.0981,9.0622,0;9.0981,9.0622,0;9.0981,8.0622,0;15.0981,8.0622,0;15.0981,9.0622,0;10.0981,9.0622,0;10.0981,8.0622,0;14.0981,8.0622,0;14.0981,9.0622,0;11.0981,9.0622,0;11.0981,8.0622,0;13.0981,8.0622,0;13.0981,9.0622,0;12.0981,9.0622,0;12.0981,8.0622,0;-4.116,11.3253,0;-4.616,12.1913,0;1.5311,10.5442,0;.6651,10.0442,0;-2.884,13.1913,0;-2.384,12.3253,0;-.3349,11.7763,0;.5311,12.2763,0;-3.25,11.8253,0;1.0311,11.4103,0;-5.232,10.7583,0;-4.5,13.1244,0;-.0359,14.7583,0;
DuplicatesChEBI185851_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185851_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185851_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185851_s0.sdf