CompChem-Database: details for selected entry

ChEBI188413_s0_p7 (102744)

FormulaC47H82NO8P
MW820.14
InChIKeyXLYAEBCMTCDSEA-GVPZZKQMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms140
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds139
Rotat_Bonds44
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP11.92
logP12.3365
PSA145.81
MR243.729
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-449.79239
PM7_Total_Energy_ev-9606.55111
PM7_Electronic_Energy_ev-135627.21238
PM7_Dipole_Debye10.46119
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.173
PM7_LUMO_Energy_ev0.21
PM7_COSMO_Area_square_ang757.65
PM7_COSMO_Volue_cubic_ang1230.37
PM7_Electron_Affinity_ev-0.21
PM7_Ionization_Energy_ev9.173
PM7_Energy_Gap_ev9.383
PM7_Global_Hardness_ev4.6915
PM7_Global_Softness_ev0.2131514441010338
PM7_Chemical_Potential_ev-4.4815
PM7_Electronigativity_ev4.4815
PM7_Back_Donation_Energy_ev-1.172875
PM7_Electrophilicity_ev2.140449989342428
OPENEYE_Name2-azaniumylethyl [(2~{R})-3-[(7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(~{Z})-icos-11-enoyl]oxy-propyl] phosphate
SMILESC(=CCC=CCC=CCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCC=CCCCCCCCC)CC=CCC=CCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=C/CC
InChI1/C47H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,27,29,45H,3-4,6,8-10,12,14-16,21,23,25-26,28,30-44,48H2,1-2H3,(H,51,52)/f/h48H
InChI_3D1S/C47H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,27,29,45H,3-4,6,8-10,12,14-16,21,23,25-26,28,30-44,48H2,1-2H3,(H,51,52)/p+1/b7-5-,13-11-,19-17-,20-18-,24-22-,29-27-/t45-/m1/s1
AuxInfo1/1/N:15,16,21,27,9,33,7,38,19,39,5,35,3,29,17,23,1,11,2,12,18,4,24,6,20,30,8,36,10,40,22,42,28,41,34,37,31,32,25,26,43,44,45,46,47,13,14,48,49,50,51,52,53,55,56,54,57/E:(51,52)/F:m/E:m/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9s15;s10;s11;s12;s13;s14;s16;s22;s23;s24;s25;s26;s27;s28s31;s29;s30;s32;s33;s35s38;s36;s37;s40s41;;s43;;;s45s46;s43;d13;d14;;;s13s45;s14s47;s44;s46;d51s52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;-1.5,4.3301,0;-5,-1.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-14,-15.4641,0;-13.134,-14.9641,0;-11.5,-2.5981,0;-13.134,-4.9641,0;-2,6.9282,0;-14,-23.4641,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-14,-16.4641,0;-13.134,-13.9641,0;-10.5,-2.5981,0;-13.134,-5.9641,0;-14,-22.4641,0;-7.5,-2.5981,0;-14,-17.4641,0;-13.134,-12.9641,0;-9.5,-2.5981,0;-13.134,-6.9641,0;-14,-21.4641,0;-8.5,-2.5981,0;-14,-18.4641,0;-13.134,-11.9641,0;-13.134,-7.9641,0;-14,-20.4641,0;-14,-19.4641,0;-13.134,-10.9641,0;-13.134,-8.9641,0;-13.134,-9.9641,0;-20,-3.4641,0;-19,-3.4641,0;-13,-3.4641,0;-15,-3.4641,0;-14,-3.4641,0;-21,-3.4641,0;-12,-1.7321,0;-12.2679,-4.4641,0;-17,-4.4641,0;-17,-2.4641,0;-12,-3.4641,0;-14,-4.4641,0;-18,-3.4641,0;-16,-3.4641,0;-17,-3.4641,0;.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;-2,4.3301,0;-5.25,-1.299,0;-.5,5.1962,0;-5.25,-3.0311,0;-14.433,-15.2141,0;-12.701,-15.2141,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-13.5,-23.4641,0;-14.5,-23.4641,0;-14,-23.9641,0;-.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;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-13.5,-16.4641,0;-14.5,-16.4641,0;-13.634,-13.9641,0;-12.634,-13.9641,0;-10.5,-3.0981,0;-10.5,-2.0981,0;-12.634,-5.9641,0;-13.634,-5.9641,0;-14.5,-22.4641,0;-13.5,-22.4641,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-13.5,-17.4641,0;-14.5,-17.4641,0;-13.634,-12.9641,0;-12.634,-12.9641,0;-9.5,-3.0981,0;-9.5,-2.0981,0;-12.634,-6.9641,0;-13.634,-6.9641,0;-14.5,-21.4641,0;-13.5,-21.4641,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-13.5,-18.4641,0;-14.5,-18.4641,0;-13.634,-11.9641,0;-12.634,-11.9641,0;-12.634,-7.9641,0;-13.634,-7.9641,0;-14.5,-20.4641,0;-13.5,-20.4641,0;-13.5,-19.4641,0;-14.5,-19.4641,0;-13.634,-10.9641,0;-12.634,-10.9641,0;-12.634,-8.9641,0;-13.634,-8.9641,0;-13.634,-9.9641,0;-12.634,-9.9641,0;-20,-3.9641,0;-20,-2.9641,0;-19,-2.9641,0;-19,-3.9641,0;-13,-2.9641,0;-13,-3.9641,0;-15,-3.9641,0;-15,-2.9641,0;-14,-2.9641,0;-21,-3.9641,0;-21,-2.9641,0;-21.5,-3.4641,0;
DuplicatesChEBI188413_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188413_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188413_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188413_s0_p7.sdf