CompChem-Database: details for selected entry

ChEBI191348_s0 (105179)

FormulaC44H79NO10P
MW813.08
InChIKeyYADPLOXKGSZJMY-PKUYWFTFNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms137
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds136
Rotat_Bonds45
Unbranched_Chain19
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP9.56
logP10.9013
PSA183.11
MR232.502
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-647.45337
PM7_Total_Energy_ev-9793.60394
PM7_Electronic_Energy_ev-117484.86484
PM7_Dipole_Debye40.84691
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.145
PM7_LUMO_Energy_ev2.104
PM7_COSMO_Area_square_ang863.5
PM7_COSMO_Volue_cubic_ang1160.64
PM7_Electron_Affinity_ev-2.104
PM7_Ionization_Energy_ev6.145
PM7_Energy_Gap_ev8.249
PM7_Global_Hardness_ev4.1245
PM7_Global_Softness_ev0.24245363074312037
PM7_Chemical_Potential_ev-2.0205
PM7_Electronigativity_ev2.0205
PM7_Back_Donation_Energy_ev-1.031125
PM7_Electrophilicity_ev0.4948988059158686
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-3-icosanoyloxy-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])CC=CCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI1/C44H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,21,40-41H,3-5,7,9-11,13,15-17,19-20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/fC44H79NO10P/h45H/q-1
InChI_3D1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,21,40-41H,3-5,7,9-11,13,15-17,19-20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p+1/b8-6-,14-12-,21-18-/t40-,41+/m1/s1
AuxInfo1/1/N:11,10,18,14,22,5,26,3,29,12,31,1,33,2,35,13,37,4,39,38,6,36,34,15,32,19,30,23,28,27,24,25,20,21,16,17,41,42,40,44,43,8,9,7,45,49,50,46,48,47,51,52,55,54,53,56/E:(48,49)(50,51)/F:m/E:m/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-O-OOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;;s1s3;s2s4;s5s10;s6;s8;s9;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24;s26;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;;;;s7s40;s41s42;s43;s7;;d7;d8;d9;;s8s41;s9s44;s40;s42;s47d51s54s55;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;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;s42;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;-13.5,5.134,0;-13.366,-3.366,0;-11,-1.7321,0;-1.5,4.3301,0;-13.366,-22.366,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-13.366,-4.366,0;-10,-1.7321,0;-13.366,-21.366,0;-5,-1.7321,0;-13.366,-5.366,0;-9,-1.7321,0;-13.366,-20.366,0;-6,-1.7321,0;-13.366,-6.366,0;-8,-1.7321,0;-13.366,-19.366,0;-7,-1.7321,0;-13.366,-7.366,0;-13.366,-18.366,0;-13.366,-8.366,0;-13.366,-17.366,0;-13.366,-9.366,0;-13.366,-16.366,0;-13.366,-10.366,0;-13.366,-15.366,0;-13.366,-11.366,0;-13.366,-14.366,0;-13.366,-12.366,0;-13.366,-13.366,0;-12.5,4.134,0;-12.5,-1.866,0;-12.5,.134,0;-12.5,5.134,0;-12.5,-.866,0;-12.5,6.134,0;-14,6,0;-11.5,2.134,0;-14,4.2679,0;-14.2321,-2.866,0;-11.5,-2.5981,0;-13.5,2.134,0;-12.5,-2.866,0;-11.5,-.866,0;-12.5,3.134,0;-12.5,1.134,0;-12.5,2.134,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-13.866,-22.366,0;-12.866,-22.366,0;-13.366,-22.866,0;-.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;-13.866,-4.366,0;-12.866,-4.366,0;-10,-2.2321,0;-10,-1.2321,0;-12.866,-21.366,0;-13.866,-21.366,0;-5,-1.2321,0;-5,-2.2321,0;-13.866,-5.366,0;-12.866,-5.366,0;-9,-2.2321,0;-9,-1.2321,0;-12.866,-20.366,0;-13.866,-20.366,0;-6,-1.2321,0;-6,-2.2321,0;-13.866,-6.366,0;-12.866,-6.366,0;-8,-2.2321,0;-8,-1.2321,0;-12.866,-19.366,0;-13.866,-19.366,0;-7,-1.2321,0;-7,-2.2321,0;-13.866,-7.366,0;-12.866,-7.366,0;-12.866,-18.366,0;-13.866,-18.366,0;-13.866,-8.366,0;-12.866,-8.366,0;-12.866,-17.366,0;-13.866,-17.366,0;-13.866,-9.366,0;-12.866,-9.366,0;-12.866,-16.366,0;-13.866,-16.366,0;-13.866,-10.366,0;-12.866,-10.366,0;-12.866,-15.366,0;-13.866,-15.366,0;-13.866,-11.366,0;-12.866,-11.366,0;-12.866,-14.366,0;-13.866,-14.366,0;-13.866,-12.366,0;-12.866,-12.366,0;-12.866,-13.366,0;-13.866,-13.366,0;-13,4.134,0;-12,4.134,0;-13,-1.866,0;-12,-1.866,0;-12,.134,0;-13,.134,0;-12,5.134,0;-13,-.866,0;-12,6.134,0;-13,6.134,0;-12.5,6.634,0;
DuplicatesChEBI191348_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191348_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191348_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191348_s0.sdf