CompChem-Database: details for selected entry

ChEBI179043_s0_p7 (95099)

FormulaC42H80NO8P
MW758.07
InChIKeyLFRIEHLXHBLXAK-ZGQWZVPSNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms133
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds132
Rotat_Bonds43
Unbranched_Chain19
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP12.47
logP11.282
PSA145.81
MR221.59
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-518.16813
PM7_Total_Energy_ev-8967.62904
PM7_Electronic_Energy_ev-118583.27714
PM7_Dipole_Debye7.44714
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.188
PM7_LUMO_Energy_ev0.258
PM7_COSMO_Area_square_ang703.78
PM7_COSMO_Volue_cubic_ang1096.66
PM7_Electron_Affinity_ev-0.258
PM7_Ionization_Energy_ev9.188
PM7_Energy_Gap_ev9.446
PM7_Global_Hardness_ev4.723
PM7_Global_Softness_ev0.21172983273343213
PM7_Chemical_Potential_ev-4.465
PM7_Electronigativity_ev4.465
PM7_Back_Donation_Energy_ev-1.18075
PM7_Electrophilicity_ev2.110546792293034
OPENEYE_Name2-azaniumylethyl [(2~{R})-2-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-3-icosanoyloxy-propyl] phosphate
SMILESC(=CCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]
Canonical_SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)CO[P@](=O)(OCC[NH3+])O
InChI1/C42H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h10,12,16,18,40H,3-9,11,13-15,17,19-39,43H2,1-2H3,(H,46,47)/f/h43H
InChI_3D1S/C42H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h10,12,16,18,40H,3-9,11,13-15,17,19-39,43H2,1-2H3,(H,46,47)/p+1/b12-10-,18-16-/t40-/m1/s1
AuxInfo1/1/N:8,7,15,14,20,16,24,10,27,3,29,1,31,9,33,2,35,4,37,36,34,11,32,30,17,28,21,26,25,22,23,18,19,12,13,38,39,40,41,42,5,6,43,44,45,46,47,48,50,51,49,52/E:(46,47)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10s14;s11;s12;s13;s15;s17;s18;s19;s20;s21s23;s22;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;;s38;;;s40s41;s38;d5;d6;;;s5s40;s6s42;s39;s41;d46s47s50s51;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;s43;s43;s43;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.866,4.2321,0;7.5,2.5981,0;1.5,-4.3301,0;9.866,23.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9.866,5.2321,0;6.5,2.5981,0;1,-3.4641,0;9.866,22.2321,0;.5,-2.5981,0;1.5,2.5981,0;9.866,6.2321,0;5.5,2.5981,0;9.866,21.2321,0;2.5,2.5981,0;9.866,7.2321,0;4.5,2.5981,0;9.866,20.2321,0;3.5,2.5981,0;9.866,8.2321,0;9.866,19.2321,0;9.866,9.2321,0;9.866,18.2321,0;9.866,10.2321,0;9.866,17.2321,0;9.866,11.2321,0;9.866,16.2321,0;9.866,12.2321,0;9.866,15.2321,0;9.866,13.2321,0;9.866,14.2321,0;9,-4.2679,0;9,-3.2679,0;9,2.7321,0;9,.7321,0;9,1.7321,0;9,-5.2679,0;10.7321,3.7321,0;8,3.4641,0;8,-1.2679,0;10,-1.2679,0;9,3.7321,0;8,1.7321,0;9,-2.2679,0;9,-.2679,0;9,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;10.366,23.2321,0;9.366,23.2321,0;9.866,23.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.366,5.2321,0;9.366,5.2321,0;6.5,3.0981,0;6.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;9.366,22.2321,0;10.366,22.2321,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;10.366,6.2321,0;9.366,6.2321,0;5.5,3.0981,0;5.5,2.0981,0;9.366,21.2321,0;10.366,21.2321,0;2.5,2.0981,0;2.5,3.0981,0;10.366,7.2321,0;9.366,7.2321,0;4.5,3.0981,0;4.5,2.0981,0;9.366,20.2321,0;10.366,20.2321,0;3.5,2.0981,0;3.5,3.0981,0;10.366,8.2321,0;9.366,8.2321,0;9.366,19.2321,0;10.366,19.2321,0;10.366,9.2321,0;9.366,9.2321,0;9.366,18.2321,0;10.366,18.2321,0;10.366,10.2321,0;9.366,10.2321,0;9.366,17.2321,0;10.366,17.2321,0;10.366,11.2321,0;9.366,11.2321,0;9.366,16.2321,0;10.366,16.2321,0;10.366,12.2321,0;9.366,12.2321,0;9.366,15.2321,0;10.366,15.2321,0;10.366,13.2321,0;9.366,13.2321,0;9.366,14.2321,0;10.366,14.2321,0;8.5,-4.2679,0;9.5,-4.2679,0;9.5,-3.2679,0;8.5,-3.2679,0;9.5,2.7321,0;8.5,2.7321,0;8.5,.7321,0;9.5,.7321,0;9.5,1.7321,0;8.5,-5.2679,0;9.5,-5.2679,0;9,-5.7679,0;
DuplicatesChEBI179043_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179043_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179043_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179043_s0_p7.sdf