CompChem-Database: details for selected entry

ChEBI188169_s0_p7 (102522)

FormulaC43H83NO9P
MW789.1
InChIKeyZPEKOQXRNCSBFR-UUDVHUSKNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms139
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds138
Rotat_Bonds46
Unbranched_Chain22
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors1
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP11.44
logP11.7802
PSA166.04
MR228.443
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-659.95736
PM7_Total_Energy_ev-9430.42379
PM7_Electronic_Energy_ev-131540.69234
PM7_Dipole_Debye17.43499
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.349
PM7_LUMO_Energy_ev2.934
PM7_COSMO_Area_square_ang747.26
PM7_COSMO_Volue_cubic_ang1164.5
PM7_Electron_Affinity_ev-2.934
PM7_Ionization_Energy_ev6.349
PM7_Energy_Gap_ev9.283
PM7_Global_Hardness_ev4.6415
PM7_Global_Softness_ev0.21544759237315522
PM7_Chemical_Potential_ev-1.7075
PM7_Electronigativity_ev1.7075
PM7_Back_Donation_Energy_ev-1.160375
PM7_Electrophilicity_ev0.31407478724550253
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-2-heptadecanoyloxy-3-[(~{Z})-icos-1-enoxy]propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=COCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCCCCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI1/C43H84NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-50-37-40(38-51-54(48,49)52-39-41(44)43(46)47)53-42(45)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h34,36,40-41H,3-33,35,37-39,44H2,1-2H3,(H,46,47)(H,48,49)/p-1/fC43H83NO9P/h44H/q-1
InChI_3D1S/C43H84NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-50-37-40(38-51-54(48,49)52-39-41(44)43(46)47)53-42(45)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h34,36,40-41H,3-33,35,37-39,44H2,1-2H3,(H,46,47)(H,48,49)/p+1/b36-34-/t40-,41+/m1/s1
AuxInfo1/1/N:6,5,10,9,14,13,18,17,22,21,26,25,30,29,34,33,37,36,38,35,31,27,32,23,28,19,24,15,20,11,16,7,12,1,8,2,40,41,39,43,42,3,4,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:m/E:m/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32s33;s34;s35s37;;;;s4s39;s40s41;s42;d3;d4;;s4;;s2s40;s3s43;s39;s41;d47s49s52s53;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;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;s44;s44;s44;/rC:;-.5,-.866,0;1.134,-3.2321,0;8,-.7321,0;1.134,-19.2321,0;-9,15.5885,0;-.5,.866,0;1.134,-4.2321,0;1.134,-18.2321,0;-8.5,14.7224,0;-1,1.7321,0;1.134,-5.2321,0;1.134,-17.2321,0;-8,13.8564,0;-1.5,2.5981,0;1.134,-6.2321,0;1.134,-16.2321,0;-7.5,12.9904,0;-2,3.4641,0;1.134,-7.2321,0;1.134,-15.2321,0;-7,12.1244,0;-2.5,4.3301,0;1.134,-8.2321,0;1.134,-14.2321,0;-6.5,11.2583,0;-3,5.1962,0;1.134,-9.2321,0;1.134,-13.2321,0;-6,10.3923,0;-3.5,6.0622,0;1.134,-10.2321,0;1.134,-12.2321,0;-5.5,9.5263,0;-4,6.9282,0;1.134,-11.2321,0;-5,8.6603,0;-4.5,7.7942,0;7,-1.7321,0;1,-1.7321,0;3,-1.7321,0;8,-1.7321,0;2,-1.7321,0;9,-1.7321,0;.2679,-2.7321,0;7.134,-.2321,0;5,-2.7321,0;8.866,-.2321,0;5,-.7321,0;0,-1.7321,0;2,-2.7321,0;6,-1.7321,0;4,-1.7321,0;5,-1.7321,0;.5,0,0;-1,-.866,0;.634,-19.2321,0;1.634,-19.2321,0;1.134,-19.7321,0;-8.567,15.8385,0;-9.433,15.3385,0;-9.25,16.0215,0;-.933,.616,0;-.067,1.116,0;.634,-4.2321,0;1.634,-4.2321,0;1.634,-18.2321,0;.634,-18.2321,0;-8.933,14.4724,0;-8.067,14.9724,0;-1.433,1.4821,0;-.567,1.9821,0;.634,-5.2321,0;1.634,-5.2321,0;1.634,-17.2321,0;.634,-17.2321,0;-8.433,13.6064,0;-7.567,14.1064,0;-1.933,2.3481,0;-1.067,2.8481,0;.634,-6.2321,0;1.634,-6.2321,0;1.634,-16.2321,0;.634,-16.2321,0;-7.933,12.7404,0;-7.067,13.2404,0;-2.433,3.2141,0;-1.567,3.7141,0;.634,-7.2321,0;1.634,-7.2321,0;1.634,-15.2321,0;.634,-15.2321,0;-7.433,11.8744,0;-6.567,12.3744,0;-2.933,4.0801,0;-2.067,4.5801,0;.634,-8.2321,0;1.634,-8.2321,0;1.634,-14.2321,0;.634,-14.2321,0;-6.933,11.0083,0;-6.067,11.5083,0;-2.567,5.4462,0;-3.433,4.9462,0;.634,-9.2321,0;1.634,-9.2321,0;1.634,-13.2321,0;.634,-13.2321,0;-6.433,10.1423,0;-5.567,10.6423,0;-3.067,6.3122,0;-3.933,5.8122,0;.634,-10.2321,0;1.634,-10.2321,0;1.634,-12.2321,0;.634,-12.2321,0;-5.933,9.2763,0;-5.067,9.7763,0;-3.567,7.1782,0;-4.433,6.6782,0;.634,-11.2321,0;1.634,-11.2321,0;-5.433,8.4103,0;-4.567,8.9103,0;-4.067,8.0442,0;-4.933,7.5442,0;7,-1.2321,0;7,-2.2321,0;1,-1.2321,0;1,-2.2321,0;3,-2.2321,0;3,-1.2321,0;8,-2.2321,0;2,-1.2321,0;9,-2.2321,0;9,-1.2321,0;9.5,-1.7321,0;
DuplicatesChEBI188169_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188169_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188169_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188169_s0_p7.sdf