CompChem-Database: details for selected entry

ChEBI191349_s0 (105180)

FormulaC44H81NO10P
MW815.1
InChIKeyMBVNMGSYVTUTBM-WEMNACLYNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms139
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds138
Rotat_Bonds46
Unbranched_Chain19
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP10.22
logP11.1253
PSA183.11
MR232.976
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-681.84971
PM7_Total_Energy_ev-9821.174
PM7_Electronic_Energy_ev-133811.28606
PM7_Dipole_Debye32.23699
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.178
PM7_LUMO_Energy_ev2.17
PM7_COSMO_Area_square_ang712.42
PM7_COSMO_Volue_cubic_ang1149.21
PM7_Electron_Affinity_ev-2.17
PM7_Ionization_Energy_ev6.178
PM7_Energy_Gap_ev8.348
PM7_Global_Hardness_ev4.174
PM7_Global_Softness_ev0.23957834211787254
PM7_Chemical_Potential_ev-2.004
PM7_Electronigativity_ev2.004
PM7_Back_Donation_Energy_ev-1.0435
PM7_Electrophilicity_ev0.481075227599425
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-3-icosanoyloxy-2-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]
Canonical_SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI1/C44H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,18,21,40-41H,3-11,13,15-17,19-20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/fC44H81NO10P/h45H/q-1
InChI_3D1S/C44H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,18,21,40-41H,3-11,13,15-17,19-20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p+1/b14-12-,21-18-/t40-,41+/m1/s1
AuxInfo1/1/N:9,8,16,15,22,21,26,17,29,11,31,3,33,1,35,10,37,2,39,38,4,36,34,12,32,18,30,23,28,27,24,25,19,20,13,14,41,42,40,44,43,6,7,5,45,49,50,46,48,47,51,52,55,54,53,56/E:(48,49)(50,51)/F:m/E:m/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-O-OOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1s2;s3;s4;s6;s7;s8;s9;s11;s12;s13;s14;s15s17;s16;s18;s19;s20;s22;s23s25;s24;s26;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;;;;s5s40;s41s42;s43;s5;;d5;d6;d7;;s6s41;s7s44;s40;s42;s47d51s54s55;s1;s2;s3;s4;s8;s8;s8;s9;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;s44;s45;s45;s45;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;10,-4.2679,0;9.866,4.2321,0;7.5,2.5981,0;2,-5.1962,0;9.866,23.2321,0;-.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;9.866,22.2321,0;.5,-2.5981,0;1.5,2.5981,0;9.866,6.2321,0;5.5,2.5981,0;1,-3.4641,0;9.866,21.2321,0;2.5,2.5981,0;9.866,7.2321,0;4.5,2.5981,0;9.866,20.2321,0;3.5,2.5981,0;9.866,8.2321,0;9.866,19.2321,0;9.866,9.2321,0;9.866,18.2321,0;9.866,10.2321,0;9.866,17.2321,0;9.866,11.2321,0;9.866,16.2321,0;9.866,12.2321,0;9.866,15.2321,0;9.866,13.2321,0;9.866,14.2321,0;9,-3.2679,0;9,2.7321,0;9,.7321,0;9,-4.2679,0;9,1.7321,0;9,-5.2679,0;10.5,-5.134,0;8,-1.2679,0;10.5,-3.4019,0;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;10.366,23.2321,0;9.366,23.2321,0;9.866,23.7321,0;-.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;9.366,22.2321,0;10.366,22.2321,0;.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;9.366,21.2321,0;10.366,21.2321,0;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;9.366,20.2321,0;10.366,20.2321,0;3.5,2.0981,0;3.5,3.0981,0;10.366,8.2321,0;9.366,8.2321,0;9.366,19.2321,0;10.366,19.2321,0;10.366,9.2321,0;9.366,9.2321,0;9.366,18.2321,0;10.366,18.2321,0;10.366,10.2321,0;9.366,10.2321,0;9.366,17.2321,0;10.366,17.2321,0;10.366,11.2321,0;9.366,11.2321,0;9.366,16.2321,0;10.366,16.2321,0;10.366,12.2321,0;9.366,12.2321,0;9.366,15.2321,0;10.366,15.2321,0;10.366,13.2321,0;9.366,13.2321,0;9.366,14.2321,0;10.366,14.2321,0;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;8.5,-4.2679,0;9.5,1.7321,0;8.5,-5.2679,0;9.5,-5.2679,0;9,-5.7679,0;
DuplicatesChEBI191349_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191349_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191349_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191349_s0.sdf