CompChem-Database: details for selected entry

ChEBI194081_p0 (107417)

FormulaC47H81O8P
MW805.13
InChIKeyBBHDWZLVJHSFEZ-UFPPRFCCNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms137
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds136
Rotat_Bonds44
Unbranched_Chain21
Chiral_Centers1
ONatoms8
HB_Donor2
HB_Acceptor5
OpenEye_HB_Donors2
OpenEye_HB_Acceptors3
Lipinski_HB_Donors2
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP13.84
logP13.8505
PSA129.17
MR239.841
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-495.73676
PM7_Total_Energy_ev-9408.74822
PM7_Electronic_Energy_ev-134812.35955
PM7_Dipole_Debye3.31546
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.274
PM7_LUMO_Energy_ev-0.313
PM7_COSMO_Area_square_ang714.31
PM7_COSMO_Volue_cubic_ang1199.76
PM7_Electron_Affinity_ev0.313
PM7_Ionization_Energy_ev9.274
PM7_Energy_Gap_ev8.961
PM7_Global_Hardness_ev4.4805
PM7_Global_Softness_ev0.22318937618569357
PM7_Chemical_Potential_ev-4.7935
PM7_Electronigativity_ev4.7935
PM7_Back_Donation_Energy_ev-1.120125
PM7_Electrophilicity_ev2.564182819997768
OPENEYE_Name[(2~{R})-2-[(7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxy-propyl] (~{Z})-docos-13-enoate
SMILESC(=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)O)CC=CCC=CCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC)COP(=O)(O)O
InChI1/C47H81O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,24,26,30,32,45H,3-5,7,9-11,13,15-16,21-23,25,27-29,31,33-44H2,1-2H3,(H2,50,51,52)/f/h50-51H
InChI_3D1S/C47H81O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,24,26,30,32,45H,3-5,7,9-11,13,15-16,21-23,25,27-29,31,33-44H2,1-2H3,(H2,50,51,52)/b8-6-,14-12-,19-17-,20-18-,26-24-,32-30-/t45-/m1/s1
AuxInfo1/1/N:16,15,27,21,33,9,38,7,39,19,35,5,29,3,23,17,11,1,12,2,24,18,30,4,36,6,40,20,42,8,44,10,43,22,41,28,37,34,31,32,25,26,45,46,47,13,14,48,49,50,51,52,53,55,54,56/E:(50,51,52)/F:16,15,27,21,33,9,38,7,39,19,35,5,29,3,23,17,11,1,12,2,24,18,30,4,36,6,40,20,42,8,44,10,43,22,41,28,37,34,31,32,25,26,45,46,47,13,14,48,49,51,52,50,53,55,54,56/E:(50,51)/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9s15;s10;s11;s12;s13;s14;s16;s22;s23;s24;s25;s26;s27;s28s32;s29;s30;s31;s33;s35s38;s36;s37;s40;s41;s42s43;;;s45s46;d13;d14;;;;s13s45;s14s47;s46;d50s51s52s55;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;s51;s52;/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;-13,-16.7321,0;-13.866,-16.2321,0;-13.866,-4.2321,0;-11.5,-2.5981,0;-2,6.9282,0;-13,-24.7321,0;-.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;-13,-17.7321,0;-13.866,-15.2321,0;-13.866,-5.2321,0;-10.5,-2.5981,0;-13,-23.7321,0;-7.5,-2.5981,0;-13,-18.7321,0;-13.866,-14.2321,0;-13.866,-6.2321,0;-9.5,-2.5981,0;-13,-22.7321,0;-8.5,-2.5981,0;-13,-19.7321,0;-13.866,-13.2321,0;-13.866,-7.2321,0;-13,-21.7321,0;-13,-20.7321,0;-13.866,-12.2321,0;-13.866,-8.2321,0;-13.866,-11.2321,0;-13.866,-9.2321,0;-13.866,-10.2321,0;-13,-2.7321,0;-13,-.7321,0;-13,-1.7321,0;-14.7321,-3.7321,0;-12,-3.4641,0;-13,2.2679,0;-14,1.2679,0;-12,1.2679,0;-13,-3.7321,0;-12,-1.7321,0;-13,.2679,0;-13,1.2679,0;.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;-12.567,-16.4821,0;-14.299,-16.4821,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-13.5,-24.7321,0;-12.5,-24.7321,0;-13,-25.2321,0;-.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,-17.7321,0;-12.5,-17.7321,0;-13.366,-15.2321,0;-14.366,-15.2321,0;-14.366,-5.2321,0;-13.366,-5.2321,0;-10.5,-3.0981,0;-10.5,-2.0981,0;-12.5,-23.7321,0;-13.5,-23.7321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-13.5,-18.7321,0;-12.5,-18.7321,0;-13.366,-14.2321,0;-14.366,-14.2321,0;-14.366,-6.2321,0;-13.366,-6.2321,0;-9.5,-3.0981,0;-9.5,-2.0981,0;-12.5,-22.7321,0;-13.5,-22.7321,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-13.5,-19.7321,0;-12.5,-19.7321,0;-13.366,-13.2321,0;-14.366,-13.2321,0;-14.366,-7.2321,0;-13.366,-7.2321,0;-12.5,-21.7321,0;-13.5,-21.7321,0;-13.5,-20.7321,0;-12.5,-20.7321,0;-13.366,-12.2321,0;-14.366,-12.2321,0;-14.366,-8.2321,0;-13.366,-8.2321,0;-13.366,-11.2321,0;-14.366,-11.2321,0;-14.366,-9.2321,0;-13.366,-9.2321,0;-13.366,-10.2321,0;-14.366,-10.2321,0;-13.5,-2.7321,0;-12.5,-2.7321,0;-12.5,-.7321,0;-13.5,-.7321,0;-13.5,-1.7321,0;-14.25,1.701,0;-11.75,.8349,0;
DuplicatesChEBI194081_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194081_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194081_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194081_p0.sdf