CompChem-Database: details for selected entry

ChEBI189606_s0_p7 (103799)

FormulaC46H80NO8P
MW806.11
InChIKeyIMFPBXPIQWOCJJ-SSTUQHAPNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms137
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds136
Rotat_Bonds43
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP11.83
logP11.9464
PSA145.81
MR238.922
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-440.24487
PM7_Total_Energy_ev-9456.72408
PM7_Electronic_Energy_ev-123072.57504
PM7_Dipole_Debye10.53503
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.977
PM7_LUMO_Energy_ev0.334
PM7_COSMO_Area_square_ang794.81
PM7_COSMO_Volue_cubic_ang1133.58
PM7_Electron_Affinity_ev-0.334
PM7_Ionization_Energy_ev8.977
PM7_Energy_Gap_ev9.311
PM7_Global_Hardness_ev4.6555
PM7_Global_Softness_ev0.214799699280421
PM7_Chemical_Potential_ev-4.3215
PM7_Electronigativity_ev4.3215
PM7_Back_Donation_Energy_ev-1.163875
PM7_Electrophilicity_ev2.0057310976264633
OPENEYE_Name2-azaniumylethyl [(2~{R})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-nonadecanoyloxy-propyl] phosphate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C46H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47)55-46(49)39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-43,47H2,1-2H3,(H,50,51)/f/h47H
InChI_3D1S/C46H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47)55-46(49)39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-43,47H2,1-2H3,(H,50,51)/p+1/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-/t44-/m1/s1
AuxInfo1/1/N:15,16,22,26,11,28,9,30,20,32,7,34,5,36,18,38,3,40,1,41,17,2,4,39,19,6,37,8,35,21,33,10,31,12,29,23,27,24,25,42,43,44,45,46,13,14,47,48,49,50,51,52,54,55,53,56/E:(50,51)/F:m/E:m/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s15;s12;s13s23;s14;s16;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39s40;;s42;;;s44s45;s42;d13;d14;;;s13s44;s14s46;s43;s45;d50s51s54s55;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;s47;s47;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;7.5,4.3301,0;9.134,6.6962,0;-4.5,-4.3301,0;9.134,24.6962,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;6.5,4.3301,0;9.134,7.6962,0;9.134,23.6962,0;9.134,8.6962,0;9.134,22.6962,0;9.134,9.6962,0;9.134,21.6962,0;9.134,10.6962,0;9.134,20.6962,0;9.134,11.6962,0;9.134,19.6962,0;9.134,12.6962,0;9.134,18.6962,0;9.134,13.6962,0;9.134,17.6962,0;9.134,14.6962,0;9.134,16.6962,0;9.134,15.6962,0;16,5.1962,0;15,5.1962,0;9,5.1962,0;11,5.1962,0;10,5.1962,0;17,5.1962,0;8,3.4641,0;8.2679,6.1962,0;13,6.1962,0;13,4.1962,0;8,5.1962,0;10,6.1962,0;14,5.1962,0;12,5.1962,0;13,5.1962,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;8.634,24.6962,0;9.634,24.6962,0;9.134,25.1962,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,4.8301,0;5.5,3.8301,0;6.5,3.8301,0;6.5,4.8301,0;8.634,7.6962,0;9.634,7.6962,0;9.634,23.6962,0;8.634,23.6962,0;8.634,8.6962,0;9.634,8.6962,0;9.634,22.6962,0;8.634,22.6962,0;8.634,9.6962,0;9.634,9.6962,0;9.634,21.6962,0;8.634,21.6962,0;8.634,10.6962,0;9.634,10.6962,0;9.634,20.6962,0;8.634,20.6962,0;8.634,11.6962,0;9.634,11.6962,0;9.634,19.6962,0;8.634,19.6962,0;8.634,12.6962,0;9.634,12.6962,0;9.634,18.6962,0;8.634,18.6962,0;8.634,13.6962,0;9.634,13.6962,0;9.634,17.6962,0;8.634,17.6962,0;8.634,14.6962,0;9.634,14.6962,0;9.634,16.6962,0;8.634,16.6962,0;8.634,15.6962,0;9.634,15.6962,0;16,5.6962,0;16,4.6962,0;15,4.6962,0;15,5.6962,0;9,4.6962,0;9,5.6962,0;11,5.6962,0;11,4.6962,0;10,4.6962,0;17,5.6962,0;17,4.6962,0;17.5,5.1962,0;
DuplicatesChEBI189606_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189606_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189606_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189606_s0_p7.sdf