CompChem-Database: details for selected entry

ChEBI191352_s0 (105183)

FormulaC47H86NO8P
MW824.17
InChIKeyZSZUMTHLGQVSNA-GVPZZKQMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms144
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds143
Rotat_Bonds46
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP13.23
logP12.7845
PSA145.81
MR244.677
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-490.71681
PM7_Total_Energy_ev-9661.96569
PM7_Electronic_Energy_ev-125165.64778
PM7_Dipole_Debye10.23699
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.196
PM7_LUMO_Energy_ev0.287
PM7_COSMO_Area_square_ang834.98
PM7_COSMO_Volue_cubic_ang1167.31
PM7_Electron_Affinity_ev-0.287
PM7_Ionization_Energy_ev9.196
PM7_Energy_Gap_ev9.483
PM7_Global_Hardness_ev4.7415
PM7_Global_Softness_ev0.21090372245070124
PM7_Chemical_Potential_ev-4.4545
PM7_Electronigativity_ev4.4545
PM7_Back_Donation_Energy_ev-1.185375
PM7_Electrophilicity_ev2.092435964357271
OPENEYE_Name2-azaniumylethyl [(2~{R})-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-3-[(~{Z})-tetracos-15-enoyl]oxy-propyl] phosphate
SMILESC(=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[NH3+])CC=CCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCC[NH3+])O
InChI1/C47H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,25,45H,3-5,7,9-11,13,15-16,20-24,26-44,48H2,1-2H3,(H,51,52)/f/h48H
InChI_3D1S/C47H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,25,45H,3-5,7,9-11,13,15-16,20-24,26-44,48H2,1-2H3,(H,51,52)/p+1/b8-6-,14-12-,19-17-,25-18-/t45-/m1/s1
AuxInfo1/1/N:12,11,21,15,27,5,33,3,35,13,29,1,23,2,17,14,7,4,8,18,24,30,36,38,6,40,42,16,41,22,39,28,37,34,31,32,25,26,19,20,43,44,45,46,47,9,10,48,50,51,49,52,53,55,56,54,57/E:(51,52)/F:m/E:m/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;s1s3;s2s4;s5s11;s6;s7;s8;s9;s10;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28s32;s29s33;s30;s31;s36;s37;s38;s39;s40s41;;s43;;;s45s46;s43;;d9;d10;;s9s45;s10s47;s44;s46;s49d52s55s56;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;s44;s45;s45;s46;s46;s47;s48;s48;s48;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-12.5,14.4019,0;-13.366,13.9019,0;-13.366,-.0981,0;-11,-1.7321,0;-1.5,4.3301,0;-12.5,22.4019,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-12.5,15.4019,0;-13.366,12.9019,0;-13.366,.9019,0;-10,-1.7321,0;-12.5,21.4019,0;-5,-1.7321,0;-12.5,16.4019,0;-13.366,11.9019,0;-13.366,1.9019,0;-9,-1.7321,0;-12.5,20.4019,0;-6,-1.7321,0;-12.5,17.4019,0;-13.366,10.9019,0;-13.366,2.9019,0;-8,-1.7321,0;-12.5,19.4019,0;-7,-1.7321,0;-12.5,18.4019,0;-13.366,9.9019,0;-13.366,3.9019,0;-13.366,8.9019,0;-13.366,4.9019,0;-13.366,7.9019,0;-13.366,5.9019,0;-13.366,6.9019,0;-12.5,-8.5981,0;-12.5,-7.5981,0;-12.5,-1.5981,0;-12.5,-3.5981,0;-12.5,-2.5981,0;-12.5,-9.5981,0;-11.5,-5.5981,0;-14.232,-.5981,0;-11.5,-.866,0;-13.5,-5.5981,0;-12.5,-.5981,0;-11.5,-2.5981,0;-12.5,-6.5981,0;-12.5,-4.5981,0;-12.5,-5.5981,0;.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;-12.067,14.1519,0;-13.799,14.1519,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-13,22.4019,0;-12,22.4019,0;-12.5,22.9019,0;-.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,-2.2321,0;-4,-1.2321,0;-13,15.4019,0;-12,15.4019,0;-12.866,12.9019,0;-13.866,12.9019,0;-13.866,.9019,0;-12.866,.9019,0;-10,-1.2321,0;-10,-2.232,0;-12,21.4019,0;-13,21.4019,0;-5,-2.2321,0;-5,-1.2321,0;-13,16.4019,0;-12,16.4019,0;-12.866,11.9019,0;-13.866,11.9019,0;-13.866,1.9019,0;-12.866,1.9019,0;-9,-1.2321,0;-9,-2.2321,0;-12,20.4019,0;-13,20.4019,0;-6,-2.2321,0;-6,-1.2321,0;-13,17.4019,0;-12,17.4019,0;-12.866,10.9019,0;-13.866,10.9019,0;-13.866,2.9019,0;-12.866,2.9019,0;-8,-1.2321,0;-8,-2.2321,0;-12,19.4019,0;-13,19.4019,0;-7,-2.2321,0;-7,-1.2321,0;-13,18.4019,0;-12,18.4019,0;-12.866,9.9019,0;-13.866,9.9019,0;-13.866,3.9019,0;-12.866,3.9019,0;-12.866,8.9019,0;-13.866,8.9019,0;-13.866,4.9019,0;-12.866,4.9019,0;-12.866,7.9019,0;-13.866,7.9019,0;-13.866,5.9019,0;-12.866,5.9019,0;-12.866,6.9019,0;-13.866,6.9019,0;-12,-8.5981,0;-13,-8.5981,0;-13,-7.5981,0;-12,-7.5981,0;-13,-1.5981,0;-12,-1.5981,0;-12,-3.5981,0;-13,-3.5981,0;-13,-2.5981,0;-12,-9.5981,0;-13,-9.5981,0;-12.5,-10.0981,0;
DuplicatesChEBI191352_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191352_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191352_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191352_s0.sdf