CompChem-Database: details for selected entry

ChEBI189859_s0 (103979)

FormulaC42H72NO8P
MW750.01
InChIKeyDCGZAURDQLFITG-ZGQWZVPSNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms125
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds124
Rotat_Bonds39
Unbranched_Chain17
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP9.45
logP9.9472
PSA134.78
MR219.789
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-424.80917
PM7_Total_Energy_ev-8856.72914
PM7_Electronic_Energy_ev-122159.42253
PM7_Dipole_Debye16.19392
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.224
PM7_LUMO_Energy_ev-0.118
PM7_COSMO_Area_square_ang640.88
PM7_COSMO_Volue_cubic_ang1100.31
PM7_Electron_Affinity_ev0.118
PM7_Ionization_Energy_ev8.224
PM7_Energy_Gap_ev8.106
PM7_Global_Hardness_ev4.053
PM7_Global_Softness_ev0.2467308166790032
PM7_Chemical_Potential_ev-4.171
PM7_Electronigativity_ev4.171
PM7_Back_Donation_Energy_ev-1.01325
PM7_Electrophilicity_ev2.1462177399457194
OPENEYE_Name[(2~{R})-2,3-bis[[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy]propyl] 2-(methylammonio)ethyl phosphate
SMILESC(=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH2+]C)OC(=O)CCCCCCCC=CCC=CCC=CCC)CC=CCC
Canonical_SMILESCC/C=CC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCC[NH2+]C)O
InChI1/C42H72NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h6-9,12-15,18-21,40,43H,4-5,10-11,16-17,22-39H2,1-3H3,(H,46,47)/f/h43H
InChI_3D1S/C42H72NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h6-9,12-15,18-21,40,43H,4-5,10-11,16-17,22-39H2,1-3H3,(H,46,47)/p+1/b8-6-,9-7-,14-12-,15-13-,20-18-,21-19-/t40-/m1/s1
AuxInfo1/1/N:15,16,17,22,23,9,10,5,6,18,19,1,2,3,4,20,21,7,8,11,12,24,25,28,29,32,33,36,37,34,35,30,31,26,27,38,39,40,41,42,13,14,43,45,46,44,47,48,50,51,49,52/E:(46,47)/F:m/E:m/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;;s1s5;s2s6;s3s7;s4s8;s9s15;s10s16;s11;s12;s13;s14;s24;s25;s26;s27;s28;s29;s30;s31;s32s34;s33s35;;s38;;;s40s41;s17s38;;d13;d14;;s13s40;s14s42;s39;s41;s44d47s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;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;s43;s43;/rC:;-14.366,-15.0981,0;-.5,-.866,0;-13.5,-14.5981,0;-1,1.7321,0;-14.366,-17.0981,0;-2.5,-.866,0;-13.5,-12.5981,0;-.5,2.5981,0;-15.232,-17.5981,0;-3,-1.7321,0;-12.634,-12.0981,0;-11,-1.7321,0;-12.634,-4.0981,0;-1.5,4.3301,0;-15.232,-19.5981,0;-21.5,-2.5981,0;-.5,.866,0;-14.366,-16.0981,0;-1.5,-.866,0;-13.5,-13.5981,0;-1,3.4641,0;-15.232,-18.5981,0;-4,-1.7321,0;-12.634,-11.0981,0;-10,-1.7321,0;-12.634,-5.0981,0;-5,-1.7321,0;-12.634,-10.0981,0;-9,-1.7321,0;-12.634,-6.0981,0;-6,-1.7321,0;-12.634,-9.0981,0;-8,-1.7321,0;-12.634,-7.0981,0;-7,-1.7321,0;-12.634,-8.0981,0;-19.5,-2.5981,0;-18.5,-2.5981,0;-12.5,-2.5981,0;-14.5,-2.5981,0;-13.5,-2.5981,0;-20.5,-2.5981,0;-16.5,-3.5981,0;-11.5,-.866,0;-11.7679,-3.5981,0;-16.5,-1.5981,0;-11.5,-2.5981,0;-13.5,-3.5981,0;-17.5,-2.5981,0;-15.5,-2.5981,0;-16.5,-2.5981,0;.5,0,0;-14.799,-14.8481,0;-.25,-1.299,0;-13.067,-14.8481,0;-1.5,1.7321,0;-13.933,-17.3481,0;-2.75,-.433,0;-13.933,-12.3481,0;0,2.5981,0;-15.6651,-17.3481,0;-2.75,-2.1651,0;-12.201,-12.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-14.732,-19.5981,0;-15.732,-19.5981,0;-15.232,-20.0981,0;-21.5,-3.0981,0;-21.5,-2.0981,0;-22,-2.5981,0;-.933,.616,0;-.067,1.116,0;-13.866,-16.0981,0;-14.866,-16.0981,0;-1.5,-.366,0;-1.5,-1.366,0;-14,-13.5981,0;-13,-13.5981,0;-1.433,3.2141,0;-.567,3.7141,0;-14.732,-18.5981,0;-15.732,-18.5981,0;-4,-1.2321,0;-4,-2.2321,0;-13.134,-11.0981,0;-12.134,-11.0981,0;-10,-2.2321,0;-10,-1.2321,0;-12.134,-5.0981,0;-13.134,-5.0981,0;-5,-1.2321,0;-5,-2.2321,0;-13.134,-10.0981,0;-12.134,-10.0981,0;-9,-2.2321,0;-9,-1.2321,0;-12.134,-6.0981,0;-13.134,-6.0981,0;-6,-1.2321,0;-6,-2.2321,0;-13.134,-9.0981,0;-12.134,-9.0981,0;-8,-2.2321,0;-8,-1.2321,0;-12.134,-7.0981,0;-13.134,-7.0981,0;-7,-1.2321,0;-7,-2.2321,0;-13.134,-8.0981,0;-12.134,-8.0981,0;-19.5,-3.0981,0;-19.5,-2.0981,0;-18.5,-2.0981,0;-18.5,-3.0981,0;-12.5,-2.0981,0;-12.5,-3.0981,0;-14.5,-3.0981,0;-14.5,-2.0981,0;-13.5,-2.0981,0;-20.5,-2.0981,0;-20.5,-3.0981,0;
DuplicatesChEBI189859_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189859_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189859_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189859_s0.sdf