CompChem-Database: details for selected entry

ChEBI188030_s0_p7 (102393)

FormulaC44H80NO8P
MW782.09
InChIKeyIWDHLFUMRWIRQI-QZXCXCNPNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms135
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds134
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
XLogP11.75
logP11.6142
PSA145.81
MR230.256
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-485.18768
PM7_Total_Energy_ev-9212.25299
PM7_Electronic_Energy_ev-130431.63677
PM7_Dipole_Debye11.3037
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.953
PM7_LUMO_Energy_ev0.314
PM7_COSMO_Area_square_ang704.95
PM7_COSMO_Volue_cubic_ang1118.96
PM7_Electron_Affinity_ev-0.314
PM7_Ionization_Energy_ev8.953
PM7_Energy_Gap_ev9.267
PM7_Global_Hardness_ev4.6335
PM7_Global_Softness_ev0.21581957483543757
PM7_Chemical_Potential_ev-4.3195
PM7_Electronigativity_ev4.3195
PM7_Back_Donation_Energy_ev-1.158375
PM7_Electrophilicity_ev2.0133894734002373
OPENEYE_Name2-azaniumylethyl [(2~{R})-3-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-2-[(~{Z})-nonadec-9-enoyl]oxy-propyl] phosphate
SMILESC(=CCC=CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCC=CCCCCCCCCC)CC=CCCCCC
Canonical_SMILESCCCCCCCCC/C=CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC
InChI1/C44H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19-20,22-24,42H,3-10,12,14-16,18,21,25-41,45H2,1-2H3,(H,48,49)/f/h45H
InChI_3D1S/C44H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19-20,22-24,42H,3-10,12,14-16,18,21,25-41,45H2,1-2H3,(H,48,49)/p+1/b13-11-,19-17-,22-20-,24-23-/t42-/m1/s1
AuxInfo1/1/N:11,12,21,22,29,30,23,36,15,39,5,38,3,33,13,26,1,18,2,8,14,7,4,6,17,16,25,24,32,31,37,34,35,27,28,19,20,40,41,42,43,44,9,10,45,46,47,48,49,50,52,53,51,54/E:(48,49)/F:m/E:m/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21s23;s22;s24;s25;s26;s27s31;s28;s30;s32s35;s33;s36s38;;s40;;;s42s43;s40;d9;d10;;;s9s42;s10s44;s41;s43;d48s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s45;s45;s45;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-11.634,-12.0981,0;-12.5,-12.5981,0;-10,-1.7321,0;-11.634,-4.0981,0;4.5,2.5981,0;-12.5,-21.5981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;-11.634,-11.0981,0;-12.5,-13.5981,0;-9,-1.7321,0;-11.634,-5.0981,0;3.5,2.5981,0;-12.5,-20.5981,0;1.5,2.5981,0;-5,-1.7321,0;-11.634,-10.0981,0;-12.5,-14.5981,0;-8,-1.7321,0;-11.634,-6.0981,0;2.5,2.5981,0;-12.5,-19.5981,0;-6,-1.7321,0;-11.634,-9.0981,0;-12.5,-15.5981,0;-7,-1.7321,0;-11.634,-7.0981,0;-12.5,-18.5981,0;-11.634,-8.0981,0;-12.5,-16.5981,0;-12.5,-17.5981,0;-18.5,-2.5981,0;-17.5,-2.5981,0;-11.5,-2.5981,0;-13.5,-2.5981,0;-12.5,-2.5981,0;-19.5,-2.5981,0;-10.5,-.866,0;-10.7679,-3.5981,0;-15.5,-3.5981,0;-15.5,-1.5981,0;-10.5,-2.5981,0;-12.5,-3.5981,0;-16.5,-2.5981,0;-14.5,-2.5981,0;-15.5,-2.5981,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-2.75,-2.1651,0;-11.201,-12.3481,0;-12.933,-12.3481,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-12,-21.5981,0;-13,-21.5981,0;-12.5,-22.0981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;-12.134,-11.0981,0;-11.134,-11.0981,0;-12,-13.5981,0;-13,-13.5981,0;-9,-1.2321,0;-9,-2.2321,0;-11.134,-5.0981,0;-12.134,-5.0981,0;3.5,3.0981,0;3.5,2.0981,0;-13,-20.5981,0;-12,-20.5981,0;1.5,2.0981,0;1.5,3.0981,0;-5,-2.2321,0;-5,-1.2321,0;-12.134,-10.0981,0;-11.134,-10.0981,0;-12,-14.5981,0;-13,-14.5981,0;-8,-1.2321,0;-8,-2.2321,0;-11.134,-6.0981,0;-12.134,-6.0981,0;2.5,3.0981,0;2.5,2.0981,0;-13,-19.5981,0;-12,-19.5981,0;-6,-2.2321,0;-6,-1.2321,0;-12.134,-9.0981,0;-11.134,-9.0981,0;-12,-15.5981,0;-13,-15.5981,0;-7,-1.2321,0;-7,-2.2321,0;-11.134,-7.0981,0;-12.134,-7.0981,0;-13,-18.5981,0;-12,-18.5981,0;-12.134,-8.0981,0;-11.134,-8.0981,0;-12,-16.5981,0;-13,-16.5981,0;-13,-17.5981,0;-12,-17.5981,0;-18.5,-3.0981,0;-18.5,-2.0981,0;-17.5,-2.0981,0;-17.5,-3.0981,0;-11.5,-2.0981,0;-11.5,-3.0981,0;-13.5,-3.0981,0;-13.5,-2.0981,0;-12.5,-2.0981,0;-19.5,-3.0981,0;-19.5,-2.0981,0;-20,-2.5981,0;
DuplicatesChEBI188030_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188030_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188030_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188030_s0_p7.sdf