CompChem-Database: details for selected entry

ChEBI191353_s0 (105184)

FormulaC47H90NO8P
MW828.2
InChIKeyQYPGZEKPAXTRRT-GVPZZKQMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms148
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds147
Rotat_Bonds48
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP14.94
logP13.2325
PSA145.81
MR245.625
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-563.03815
PM7_Total_Energy_ev-9717.97556
PM7_Electronic_Energy_ev-142814.8132
PM7_Dipole_Debye14.17204
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.418
PM7_LUMO_Energy_ev0.239
PM7_COSMO_Area_square_ang724.97
PM7_COSMO_Volue_cubic_ang1213.82
PM7_Electron_Affinity_ev-0.239
PM7_Ionization_Energy_ev8.418
PM7_Energy_Gap_ev8.657
PM7_Global_Hardness_ev4.3285
PM7_Global_Softness_ev0.23102691463555505
PM7_Chemical_Potential_ev-4.0895
PM7_Electronigativity_ev4.0895
PM7_Back_Donation_Energy_ev-1.082125
PM7_Electrophilicity_ev1.9318482441954488
OPENEYE_Name2-azaniumylethyl [(2~{R})-2-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-3-tetracosanoyloxy-propyl] phosphate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OCC[NH3+])O
InChI1/C47H90NO8P/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/h12,14,18,25,45H,3-11,13,15-17,19-24,26-44,48H2,1-2H3,(H,51,52)/f/h48H
InChI_3D1S/C47H90NO8P/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/h12,14,18,25,45H,3-11,13,15-17,19-24,26-44,48H2,1-2H3,(H,51,52)/p+1/b14-12-,25-18-/t45-/m1/s1
AuxInfo1/1/N:8,7,15,14,21,20,25,16,28,10,30,3,32,1,34,9,36,2,38,40,42,41,39,37,4,35,33,11,31,17,29,22,27,26,23,24,18,19,12,13,43,44,45,46,47,5,6,48,50,51,49,52,53,55,56,54,57/E:(51,52)/F:m/E:m/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22s24;s23;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40s41;;s43;;;s45s46;s43;;d5;d6;;s5s45;s6s47;s44;s46;s49d52s55s56;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.866,4.2321,0;7.5,2.5981,0;2,-5.1962,0;9.866,27.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9.866,5.2321,0;6.5,2.5981,0;1.5,-4.3301,0;9.866,26.2321,0;.5,-2.5981,0;1.5,2.5981,0;9.866,6.2321,0;5.5,2.5981,0;1,-3.4641,0;9.866,25.2321,0;2.5,2.5981,0;9.866,7.2321,0;4.5,2.5981,0;9.866,24.2321,0;3.5,2.5981,0;9.866,8.2321,0;9.866,23.2321,0;9.866,9.2321,0;9.866,22.2321,0;9.866,10.2321,0;9.866,21.2321,0;9.866,11.2321,0;9.866,20.2321,0;9.866,12.2321,0;9.866,19.2321,0;9.866,13.2321,0;9.866,18.2321,0;9.866,14.2321,0;9.866,17.2321,0;9.866,15.2321,0;9.866,16.2321,0;9,-4.2679,0;9,-3.2679,0;9,2.7321,0;9,.7321,0;9,1.7321,0;9,-5.2679,0;8,-1.2679,0;10.7321,3.7321,0;8,3.4641,0;10,-1.2679,0;9,3.7321,0;8,1.7321,0;9,-2.2679,0;9,-.2679,0;9,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;10.366,27.2321,0;9.366,27.2321,0;9.866,27.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.366,5.2321,0;9.366,5.2321,0;6.5,3.0981,0;6.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;9.366,26.2321,0;10.366,26.2321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;10.366,6.2321,0;9.366,6.2321,0;5.5,3.0981,0;5.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;9.366,25.2321,0;10.366,25.2321,0;2.5,2.0981,0;2.5,3.0981,0;10.366,7.2321,0;9.366,7.2321,0;4.5,3.0981,0;4.5,2.0981,0;9.366,24.2321,0;10.366,24.2321,0;3.5,2.0981,0;3.5,3.0981,0;10.366,8.2321,0;9.366,8.2321,0;9.366,23.2321,0;10.366,23.2321,0;10.366,9.2321,0;9.366,9.2321,0;9.366,22.2321,0;10.366,22.2321,0;10.366,10.2321,0;9.366,10.2321,0;9.366,21.2321,0;10.366,21.2321,0;10.366,11.2321,0;9.366,11.2321,0;9.366,20.2321,0;10.366,20.2321,0;10.366,12.2321,0;9.366,12.2321,0;9.366,19.2321,0;10.366,19.2321,0;10.366,13.2321,0;9.366,13.2321,0;9.366,18.2321,0;10.366,18.2321,0;10.366,14.2321,0;9.366,14.2321,0;9.366,17.2321,0;10.366,17.2321,0;10.366,15.2321,0;9.366,15.2321,0;9.366,16.2321,0;10.366,16.2321,0;8.5,-4.2679,0;9.5,-4.2679,0;9.5,-3.2679,0;8.5,-3.2679,0;9.5,2.7321,0;8.5,2.7321,0;8.5,.7321,0;9.5,.7321,0;9.5,1.7321,0;8.5,-5.2679,0;9.5,-5.2679,0;9,-5.7679,0;
DuplicatesChEBI191353_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191353_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191353_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191353_s0.sdf