CompChem-Database: details for selected entry

ChEBI186838_s0_p7 (101325)

FormulaC48H85NO10P
MW867.17
InChIKeyOVZQXALPWJOEMM-NIYQSHFLNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms147
Number_Heavy_Atoms60
Number_Rings0
Number_Bonds146
Rotat_Bonds48
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP10.48
logP12.2377
PSA183.11
MR251.256
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-657.03558
PM7_Total_Energy_ev-10365.5966
PM7_Electronic_Energy_ev-146460.67701
PM7_Dipole_Debye37.02972
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.227
PM7_LUMO_Energy_ev1.91
PM7_COSMO_Area_square_ang762.87
PM7_COSMO_Volue_cubic_ang1239.67
PM7_Electron_Affinity_ev-1.91
PM7_Ionization_Energy_ev6.227
PM7_Energy_Gap_ev8.137
PM7_Global_Hardness_ev4.0685
PM7_Global_Softness_ev0.24579083200196633
PM7_Chemical_Potential_ev-2.1585
PM7_Electronigativity_ev2.1585
PM7_Back_Donation_Energy_ev-1.017125
PM7_Electrophilicity_ev0.5725847671131867
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(~{Z})-docos-11-enoyl]oxy-3-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCC=CCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCC=CCCCCCCCCCC)CC=CCCCCC
Canonical_SMILESCCCCCCCCCC/C=CCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC
InChI1/C48H86NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20-22,25,27,44-45H,3-11,13,15-17,19,23-24,26,28-43,49H2,1-2H3,(H,52,53)(H,54,55)/p-1/fC48H85NO10P/h49H/q-1
InChI_3D1S/C48H86NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20-22,25,27,44-45H,3-11,13,15-17,19,23-24,26,28-43,49H2,1-2H3,(H,52,53)(H,54,55)/p+1/b14-12-,20-18-,22-21-,27-25-/t44-,45+/m1/s1
AuxInfo1/1/N:13,12,23,22,31,30,37,24,41,16,43,5,39,3,34,14,27,1,19,2,8,7,15,18,4,26,6,33,17,38,25,42,32,40,35,36,28,29,20,21,45,46,44,48,47,9,10,11,49,50,51,52,54,53,55,56,59,58,57,60/E:(52,53)(54,55)/F:m/E:m/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s12;s13;s16;s17;s18;s19;s20;s21;s22s24;s23;s25;s26;s27;s28s32;s29;s31;s33;s34;s36;s37;s38s40;s39s41;;;;s11s44;s45s46;s47;d9;d10;d11;;s11;;s9s45;s10s48;s44;s46;d53s55s58s59;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;s45;s46;s46;s47;s48;s49;s49;s49;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-11.634,-14.0981,0;-12.5,-14.5981,0;-10,-1.7321,0;-11.634,-4.0981,0;-18.5,-1.5981,0;4.5,2.5981,0;-12.5,-24.5981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;-11.634,-13.0981,0;-12.5,-15.5981,0;-9,-1.7321,0;-11.634,-5.0981,0;3.5,2.5981,0;-12.5,-23.5981,0;1.5,2.5981,0;-5,-1.7321,0;-11.634,-12.0981,0;-12.5,-16.5981,0;-8,-1.7321,0;-11.634,-6.0981,0;2.5,2.5981,0;-12.5,-22.5981,0;-6,-1.7321,0;-11.634,-11.0981,0;-12.5,-17.5981,0;-7,-1.7321,0;-11.634,-7.0981,0;-12.5,-21.5981,0;-11.634,-10.0981,0;-12.5,-18.5981,0;-11.634,-8.0981,0;-12.5,-20.5981,0;-11.634,-9.0981,0;-12.5,-19.5981,0;-17.5,-2.5981,0;-11.5,-2.5981,0;-13.5,-2.5981,0;-18.5,-2.5981,0;-12.5,-2.5981,0;-19.5,-2.5981,0;-10.5,-.866,0;-10.7679,-3.5981,0;-17.634,-1.0981,0;-15.5,-3.5981,0;-19.366,-1.0981,0;-15.5,-1.5981,0;-10.5,-2.5981,0;-12.5,-3.5981,0;-16.5,-2.5981,0;-14.5,-2.5981,0;-15.5,-2.5981,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-2.75,-2.1651,0;-11.201,-14.3481,0;-12.933,-14.3481,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-12,-24.5981,0;-13,-24.5981,0;-12.5,-25.0981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-2.2321,0;-4,-1.2321,0;-12.134,-13.0981,0;-11.134,-13.0981,0;-12,-15.5981,0;-13,-15.5981,0;-9,-1.2321,0;-9,-2.2321,0;-11.134,-5.0981,0;-12.134,-5.0981,0;3.5,3.0981,0;3.5,2.0981,0;-13,-23.5981,0;-12,-23.5981,0;1.5,2.0981,0;1.5,3.0981,0;-5,-2.2321,0;-5,-1.2321,0;-12.134,-12.0981,0;-11.134,-12.0981,0;-12,-16.5981,0;-13,-16.5981,0;-8,-1.2321,0;-8,-2.2321,0;-11.134,-6.0981,0;-12.134,-6.0981,0;2.5,3.0981,0;2.5,2.0981,0;-13,-22.5981,0;-12,-22.5981,0;-6,-2.2321,0;-6,-1.2321,0;-12.134,-11.0981,0;-11.134,-11.0981,0;-12,-17.5981,0;-13,-17.5981,0;-7,-1.2321,0;-7,-2.2321,0;-11.134,-7.0981,0;-12.134,-7.0981,0;-13,-21.5981,0;-12,-21.5981,0;-12.134,-10.0981,0;-11.134,-10.0981,0;-12,-18.5981,0;-13,-18.5981,0;-11.134,-8.0981,0;-12.134,-8.0981,0;-13,-20.5981,0;-12,-20.5981,0;-12.134,-9.0981,0;-11.134,-9.0981,0;-12,-19.5981,0;-13,-19.5981,0;-17.5,-2.0981,0;-17.5,-3.0981,0;-11.5,-2.0981,0;-11.5,-3.0981,0;-13.5,-3.0981,0;-13.5,-2.0981,0;-18.5,-3.0981,0;-12.5,-2.0981,0;-19.5,-3.0981,0;-19.5,-2.0981,0;-20,-2.5981,0;
DuplicatesChEBI186838_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186838_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186838_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186838_s0_p7.sdf