CompChem-Database: details for selected entry

ChEBI191366_s0 (105196)

FormulaC46H81NO10P
MW839.12
InChIKeyFNWGIGDCUCAAAJ-WIXLIJCPNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms141
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds140
Rotat_Bonds46
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP9.49
logP11.4575
PSA183.11
MR241.642
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-639.52629
PM7_Total_Energy_ev-10065.74712
PM7_Electronic_Energy_ev-131243.1371
PM7_Dipole_Debye37.17595
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.146
PM7_LUMO_Energy_ev1.897
PM7_COSMO_Area_square_ang809.96
PM7_COSMO_Volue_cubic_ang1176.62
PM7_Electron_Affinity_ev-1.897
PM7_Ionization_Energy_ev6.146
PM7_Energy_Gap_ev8.043
PM7_Global_Hardness_ev4.0215
PM7_Global_Softness_ev0.24866343404202412
PM7_Chemical_Potential_ev-2.1245
PM7_Electronigativity_ev2.1245
PM7_Back_Donation_Energy_ev-1.005375
PM7_Electrophilicity_ev0.5611712358572671
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(~{Z})-docos-13-enoyl]oxy-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])CC=CCC
Canonical_SMILESCCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI1/C46H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,23,42-43H,3-5,7,9-11,13,15-16,20-22,24-41,47H2,1-2H3,(H,50,51)(H,52,53)/p-1/fC46H81NO10P/h47H/q-1
InChI_3D1S/C46H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,23,42-43H,3-5,7,9-11,13,15-16,20-22,24-41,47H2,1-2H3,(H,50,51)(H,52,53)/p+1/b8-6-,14-12-,19-17-,23-18-/t42-,43+/m1/s1
AuxInfo1/1/N:13,12,22,16,28,5,34,3,36,14,30,1,24,2,18,15,7,4,8,19,25,31,6,37,39,17,41,23,40,29,38,35,32,33,26,27,20,21,43,44,42,46,45,10,11,9,47,51,52,48,50,49,53,54,57,56,55,58/E:(50,51)(52,53)/F:m/E:m/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-O-OOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;;s1s3;s2s4;s5s12;s6;s7;s8;s10;s11;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29s33;s30s34;s31;s32;s37;s38;s39s40;;;;s9s42;s43s44;s45;s9;;d9;d10;d11;;s10s43;s11s46;s42;s44;s49d53s56s57;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;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;s47;s47;s47;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-12.5,-15.866,0;-13.366,-15.366,0;-13.5,5.134,0;-13.366,-3.366,0;-11,-1.7321,0;-1.5,4.3301,0;-12.5,-23.866,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-12.5,-16.866,0;-13.366,-14.366,0;-13.366,-4.366,0;-10,-1.7321,0;-12.5,-22.866,0;-5,-1.7321,0;-12.5,-17.866,0;-13.366,-13.366,0;-13.366,-5.366,0;-9,-1.7321,0;-12.5,-21.866,0;-6,-1.7321,0;-12.5,-18.866,0;-13.366,-12.366,0;-13.366,-6.366,0;-8,-1.7321,0;-12.5,-20.866,0;-7,-1.7321,0;-12.5,-19.866,0;-13.366,-11.366,0;-13.366,-7.366,0;-13.366,-10.366,0;-13.366,-8.366,0;-13.366,-9.366,0;-12.5,4.134,0;-12.5,-1.866,0;-12.5,.134,0;-12.5,5.134,0;-12.5,-.866,0;-12.5,6.134,0;-14,6,0;-11.5,2.134,0;-14,4.2679,0;-14.2321,-2.866,0;-11.5,-2.5981,0;-13.5,2.134,0;-12.5,-2.866,0;-11.5,-.866,0;-12.5,3.134,0;-12.5,1.134,0;-12.5,2.134,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-12.067,-15.616,0;-13.799,-15.616,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-13,-23.866,0;-12,-23.866,0;-12.5,-24.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-13,-16.866,0;-12,-16.866,0;-12.866,-14.366,0;-13.866,-14.366,0;-13.866,-4.366,0;-12.866,-4.366,0;-10,-2.2321,0;-10,-1.2321,0;-12,-22.866,0;-13,-22.866,0;-5,-1.2321,0;-5,-2.2321,0;-13,-17.866,0;-12,-17.866,0;-12.866,-13.366,0;-13.866,-13.366,0;-13.866,-5.366,0;-12.866,-5.366,0;-9,-2.2321,0;-9,-1.2321,0;-12,-21.866,0;-13,-21.866,0;-6,-1.2321,0;-6,-2.2321,0;-13,-18.866,0;-12,-18.866,0;-12.866,-12.366,0;-13.866,-12.366,0;-13.866,-6.366,0;-12.866,-6.366,0;-8,-2.2321,0;-8,-1.2321,0;-12,-20.866,0;-13,-20.866,0;-7,-1.2321,0;-7,-2.2321,0;-13,-19.866,0;-12,-19.866,0;-12.866,-11.366,0;-13.866,-11.366,0;-13.866,-7.366,0;-12.866,-7.366,0;-12.866,-10.366,0;-13.866,-10.366,0;-13.866,-8.366,0;-12.866,-8.366,0;-12.866,-9.366,0;-13.866,-9.366,0;-13,4.134,0;-12,4.134,0;-13,-1.866,0;-12,-1.866,0;-12,.134,0;-13,.134,0;-12,5.134,0;-13,-.866,0;-12,6.134,0;-13,6.134,0;-12.5,6.634,0;
DuplicatesChEBI191366_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191366_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191366_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191366_s0.sdf