CompChem-Database: details for selected entry

ChEBI191344_s0 (105177)

FormulaC45H86NO8P
MW800.15
InChIKeyUKSDTIJAYBAFLE-UXVJKGHBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms142
Number_Heavy_Atoms55
Number_Rings0
Number_Bonds141
Rotat_Bonds46
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP13.96
logP12.4523
PSA145.81
MR236.011
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-540.13727
PM7_Total_Energy_ev-9418.01462
PM7_Electronic_Energy_ev-121841.20403
PM7_Dipole_Debye15.07342
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.176
PM7_LUMO_Energy_ev0.198
PM7_COSMO_Area_square_ang823.05
PM7_COSMO_Volue_cubic_ang1150.49
PM7_Electron_Affinity_ev-0.198
PM7_Ionization_Energy_ev8.176
PM7_Energy_Gap_ev8.374
PM7_Global_Hardness_ev4.187
PM7_Global_Softness_ev0.23883448770002388
PM7_Chemical_Potential_ev-3.989
PM7_Electronigativity_ev3.989
PM7_Back_Donation_Energy_ev-1.04675
PM7_Electrophilicity_ev1.9001816336278958
OPENEYE_Name2-azaniumylethyl [(2~{R})-3-docosanoyloxy-2-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-propyl] phosphate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OCC[NH3+])O
InChI1/C45H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h12,14,18,23,43H,3-11,13,15-17,19-22,24-42,46H2,1-2H3,(H,49,50)/f/h46H
InChI_3D1S/C45H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h12,14,18,23,43H,3-11,13,15-17,19-22,24-42,46H2,1-2H3,(H,49,50)/p+1/b14-12-,23-18-/t43-/m1/s1
AuxInfo1/1/N:8,7,15,14,21,20,25,16,28,10,30,3,32,1,34,9,36,2,38,40,39,37,4,35,33,11,31,17,29,22,27,26,23,24,18,19,12,13,41,42,43,44,45,5,6,46,48,49,47,50,51,53,54,52,55/E:(49,50)/F:m/E:m/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38s39;;s41;;;s43s44;s41;;d5;d6;;s5s43;s6s45;s42;s44;s47d50s53s54;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;s46;s46;s46;/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;9.866,25.2321,0;-.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;9.866,24.2321,0;.5,-2.5981,0;1.5,2.5981,0;9.866,6.2321,0;5.5,2.5981,0;1,-3.4641,0;9.866,23.2321,0;2.5,2.5981,0;9.866,7.2321,0;4.5,2.5981,0;9.866,22.2321,0;3.5,2.5981,0;9.866,8.2321,0;9.866,21.2321,0;9.866,9.2321,0;9.866,20.2321,0;9.866,10.2321,0;9.866,19.2321,0;9.866,11.2321,0;9.866,18.2321,0;9.866,12.2321,0;9.866,17.2321,0;9.866,13.2321,0;9.866,16.2321,0;9.866,14.2321,0;9.866,15.2321,0;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;10.366,25.2321,0;9.366,25.2321,0;9.866,25.7321,0;-.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;9.366,24.2321,0;10.366,24.2321,0;.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;9.366,23.2321,0;10.366,23.2321,0;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;9.366,22.2321,0;10.366,22.2321,0;3.5,2.0981,0;3.5,3.0981,0;10.366,8.2321,0;9.366,8.2321,0;9.366,21.2321,0;10.366,21.2321,0;10.366,9.2321,0;9.366,9.2321,0;9.366,20.2321,0;10.366,20.2321,0;10.366,10.2321,0;9.366,10.2321,0;9.366,19.2321,0;10.366,19.2321,0;10.366,11.2321,0;9.366,11.2321,0;9.366,18.2321,0;10.366,18.2321,0;10.366,12.2321,0;9.366,12.2321,0;9.366,17.2321,0;10.366,17.2321,0;10.366,13.2321,0;9.366,13.2321,0;9.366,16.2321,0;10.366,16.2321,0;10.366,14.2321,0;9.366,14.2321,0;9.366,15.2321,0;10.366,15.2321,0;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;
DuplicatesChEBI191344_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191344_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191344_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191344_s0.sdf