CompChem-Database: details for selected entry

ChEBI190466_s0 (104470)

FormulaC46H88NO8P
MW814.18
InChIKeyZQLPLCXRBVPKGP-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms145
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds144
Rotat_Bonds45
Unbranched_Chain19
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP14
logP13.1364
PSA118.17
MR239.228
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-521.48263
PM7_Total_Energy_ev-9566.92315
PM7_Electronic_Energy_ev-130555.15838
PM7_Dipole_Debye17.07292
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.137
PM7_LUMO_Energy_ev-0.685
PM7_COSMO_Area_square_ang793
PM7_COSMO_Volue_cubic_ang1203.03
PM7_Electron_Affinity_ev0.685
PM7_Ionization_Energy_ev8.137
PM7_Energy_Gap_ev7.452
PM7_Global_Hardness_ev3.726
PM7_Global_Softness_ev0.2683843263553409
PM7_Chemical_Potential_ev-4.411
PM7_Electronigativity_ev4.411
PM7_Back_Donation_Energy_ev-0.9315
PM7_Electrophilicity_ev2.6109663177670424
OPENEYE_Name[(2~{R})-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-3-octadecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCCC)CC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CC/C=CCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,44H,6-13,15,17-19,21,23-43H2,1-5H3
InChI_3D1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,44H,6-13,15,17-19,21,23-43H2,1-5H3/p+1/b16-14-,22-20-/t44-/m1/s1
AuxInfo1/0/N:7,8,9,10,11,17,18,23,24,19,28,13,32,3,35,1,37,12,39,2,41,4,14,40,20,38,25,36,29,34,33,30,31,26,27,21,22,15,16,42,43,44,45,46,5,6,47,49,50,48,51,52,54,55,53,56/E:(3,4,5)(50,51)/CRV:47+1,50-1/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s17s19;s18;s20;s21;s22;s24;s25;s26;s27;s28;s29s31;s30;s32;s34;s35;s36;s37;s38;s39s40;;s42;;;s44s45;s9s10s11s42;;d5;d6;;s5s44;s6s46;s43;s45;s48d51s54s55;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11.866,4.232,0;9.5,2.5981,0;2,-5.1962,0;11.866,21.232,0;11,-6.268,0;12,-5.268,0;10,-5.268,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;11.866,5.232,0;8.5,2.5981,0;1.5,-4.3301,0;11.866,20.232,0;.5,-2.5981,0;1.5,2.5981,0;11.866,6.232,0;7.5,2.5981,0;1,-3.4641,0;11.866,19.232,0;2.5,2.5981,0;11.866,7.232,0;6.5,2.5981,0;11.866,18.232,0;3.5,2.5981,0;11.866,8.232,0;5.5,2.5981,0;11.866,17.232,0;4.5,2.5981,0;11.866,9.232,0;11.866,16.232,0;11.866,10.232,0;11.866,15.232,0;11.866,11.232,0;11.866,14.232,0;11.866,12.232,0;11.866,13.232,0;11,-4.268,0;11,-3.268,0;11,2.732,0;11,.732,0;11,1.732,0;11,-5.268,0;10,-1.268,0;12.7321,3.732,0;10,3.4641,0;12,-1.268,0;11,3.732,0;10,1.732,0;11,-2.268,0;11,-.268,0;11,-1.268,0;.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;12.366,21.232,0;11.366,21.232,0;11.866,21.732,0;10.5,-6.268,0;11.5,-6.268,0;11,-6.768,0;12,-5.768,0;12,-4.768,0;12.5,-5.268,0;10,-4.768,0;10,-5.768,0;9.5,-5.268,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,3.0981,0;.5,2.0981,0;12.366,5.232,0;11.366,5.232,0;8.5,2.0981,0;8.5,3.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;11.366,20.232,0;12.366,20.232,0;.067,-2.8481,0;.933,-2.3481,0;1.5,3.0981,0;1.5,2.0981,0;12.366,6.232,0;11.366,6.232,0;7.5,2.0981,0;7.5,3.0981,0;1.433,-3.2141,0;.567,-3.7141,0;11.366,19.232,0;12.366,19.232,0;2.5,3.0981,0;2.5,2.0981,0;12.366,7.232,0;11.366,7.232,0;6.5,2.0981,0;6.5,3.0981,0;11.366,18.232,0;12.366,18.232,0;3.5,3.0981,0;3.5,2.0981,0;12.366,8.232,0;11.366,8.232,0;5.5,2.0981,0;5.5,3.0981,0;11.366,17.232,0;12.366,17.232,0;4.5,3.0981,0;4.5,2.0981,0;12.366,9.232,0;11.366,9.232,0;11.366,16.232,0;12.366,16.232,0;12.366,10.232,0;11.366,10.232,0;11.366,15.232,0;12.366,15.232,0;12.366,11.232,0;11.366,11.232,0;11.366,14.232,0;12.366,14.232,0;12.366,12.232,0;11.366,12.232,0;11.366,13.232,0;12.366,13.232,0;10.5,-4.268,0;11.5,-4.268,0;11.5,-3.268,0;10.5,-3.268,0;11.5,2.732,0;10.5,2.732,0;10.5,.732,0;11.5,.732,0;11.5,1.732,0;
DuplicatesChEBI190466_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190466_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190466_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190466_s0.sdf