CompChem-Database: details for selected entry

ChEBI188413_s0_p0 (102743)

FormulaC47H82NO8P
MW820.14
InChIKeyXLYAEBCMTCDSEA-HMRFDABBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms139
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds138
Rotat_Bonds44
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP12.58
logP13.7536
PSA144.19
MR242.472
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-470.47036
PM7_Total_Energy_ev-9607.64136
PM7_Electronic_Energy_ev-133119.98507
PM7_Dipole_Debye4.48287
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.647
PM7_LUMO_Energy_ev-0.407
PM7_COSMO_Area_square_ang773.49
PM7_COSMO_Volue_cubic_ang1208.54
PM7_Electron_Affinity_ev0.407
PM7_Ionization_Energy_ev9.647
PM7_Energy_Gap_ev9.24
PM7_Global_Hardness_ev4.62
PM7_Global_Softness_ev0.21645021645021645
PM7_Chemical_Potential_ev-5.027
PM7_Electronigativity_ev5.027
PM7_Back_Donation_Energy_ev-1.155
PM7_Electrophilicity_ev2.734927380952381
OPENEYE_Name[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{Z})-icos-11-enoyl]oxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoate
SMILESC(=CCC=CCC=CCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC=CCCCCCCCC)CC=CCC=CCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC
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/h51H
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)/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:15,16,21,27,9,33,7,38,19,39,5,35,3,29,17,23,1,11,2,12,18,4,24,6,20,30,8,36,10,40,22,42,28,41,34,37,31,32,25,26,43,44,45,46,47,13,14,48,49,50,52,51,53,55,56,54,57/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-14,10.2679,0;-13.134,9.7679,0;-11.5,-2.5981,0;-13.134,-.2321,0;-2,6.9282,0;-14,18.2679,0;-.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;-14,11.2679,0;-13.134,8.7679,0;-10.5,-2.5981,0;-13.134,.7679,0;-14,17.2679,0;-7.5,-2.5981,0;-14,12.2679,0;-13.134,7.7679,0;-9.5,-2.5981,0;-13.134,1.7679,0;-14,16.2679,0;-8.5,-2.5981,0;-14,13.2679,0;-13.134,6.7679,0;-13.134,2.7679,0;-14,15.2679,0;-14,14.2679,0;-13.134,5.7679,0;-13.134,3.7679,0;-13.134,4.7679,0;-20,-1.7321,0;-19,-1.7321,0;-13,-1.7321,0;-15,-1.7321,0;-14,-1.7321,0;-21,-1.7321,0;-12,-3.4641,0;-12.268,-.7321,0;-17,-2.7321,0;-17,-.7321,0;-12,-1.7321,0;-14,-.7321,0;-18,-1.7321,0;-16,-1.7321,0;-17,-1.7321,0;.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;-14.433,10.0179,0;-12.701,10.0179,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-13.5,18.2679,0;-14.5,18.2679,0;-14,18.7679,0;-.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;-13.5,11.2679,0;-14.5,11.2679,0;-13.634,8.7679,0;-12.634,8.7679,0;-10.5,-3.0981,0;-10.5,-2.0981,0;-12.634,.7679,0;-13.634,.7679,0;-14.5,17.2679,0;-13.5,17.2679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-13.5,12.2679,0;-14.5,12.2679,0;-13.634,7.7679,0;-12.634,7.7679,0;-9.5,-3.0981,0;-9.5,-2.0981,0;-12.634,1.7679,0;-13.634,1.7679,0;-14.5,16.2679,0;-13.5,16.2679,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-13.5,13.2679,0;-14.5,13.2679,0;-13.634,6.7679,0;-12.634,6.7679,0;-12.634,2.7679,0;-13.634,2.7679,0;-14.5,15.2679,0;-13.5,15.2679,0;-13.5,14.2679,0;-14.5,14.2679,0;-13.634,5.7679,0;-12.634,5.7679,0;-12.634,3.7679,0;-13.634,3.7679,0;-13.634,4.7679,0;-12.634,4.7679,0;-20,-1.2321,0;-20,-2.2321,0;-19,-2.2321,0;-19,-1.2321,0;-13,-2.2321,0;-13,-1.2321,0;-15,-1.2321,0;-15,-2.2321,0;-14,-2.2321,0;-21.25,-1.299,0;-21.25,-2.1651,0;-16.567,-.4821,0;
DuplicatesChEBI188413_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188413_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188413_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188413_s0_p0.sdf