CompChem-Database: details for selected entry

ChEBI185192_s0_p7 (99850)

FormulaC44H81NO10P
MW815.1
InChIKeyZKLDBIKEXWKEGP-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
XLogP9.81
logP11.1253
PSA183.11
MR232.976
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-678.98296
PM7_Total_Energy_ev-9821.45757
PM7_Electronic_Energy_ev-121172.44694
PM7_Dipole_Debye40.7612
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.165
PM7_LUMO_Energy_ev2.008
PM7_COSMO_Area_square_ang835.35
PM7_COSMO_Volue_cubic_ang1181.57
PM7_Electron_Affinity_ev-2.008
PM7_Ionization_Energy_ev6.165
PM7_Energy_Gap_ev8.173
PM7_Global_Hardness_ev4.0865
PM7_Global_Softness_ev0.2447081854888046
PM7_Chemical_Potential_ev-2.0785
PM7_Electronigativity_ev2.0785
PM7_Back_Donation_Energy_ev-1.021625
PM7_Electrophilicity_ev0.5285895326073657
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(~{Z})-icos-11-enoyl]oxy-3-[(~{Z})-octadec-11-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCC=CCCCCCCCC)CCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCCCCCCCC/C=CCCCCCC
InChI1/C44H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h14,16-17,19,40-41H,3-13,15,18,20-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/fC44H81NO10P/h45H/q-1
InChI_3D1S/C44H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h14,16-17,19,40-41H,3-13,15,18,20-39,45H2,1-2H3,(H,48,49)(H,50,51)/p+1/b16-14-,19-17-/t40-,41+/m1/s1
AuxInfo1/1/N:9,8,17,16,25,24,32,26,33,18,27,10,19,1,12,2,3,11,4,13,20,21,28,29,34,35,38,39,36,37,30,31,22,23,14,15,41,42,40,44,43,5,6,7,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:m/E:m/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;;s1;s2;s3;s4;s5;s6;s8;s9;s10;s12;s11;s13;s14;s15;s16;s17;s18s24;s19;s20;s21;s22;s23;s25;s27s32;s28;s29;s30;s31;s34s36;s35s37;;;;s7s40;s41s42;s43;d5;d6;d7;;s7;;s5s41;s6s44;s40;s42;d49s51s54s55;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:;-.5,-.866,0;-13,-13.7321,0;-12.134,-13.2321,0;-10.5,-.866,0;-12.134,-3.2321,0;-19,-.7321,0;-3,5.1962,0;-13,-21.7321,0;-.5,.866,0;-1.5,-.866,0;-13,-14.7321,0;-12.134,-12.2321,0;-9.5,-.866,0;-12.134,-4.2321,0;-2.5,4.3301,0;-13,-20.7321,0;-1,1.7321,0;-13,-15.7321,0;-2.5,-.866,0;-12.134,-11.2321,0;-8.5,-.866,0;-12.134,-5.2321,0;-2,3.4641,0;-13,-19.7321,0;-1.5,2.5981,0;-13,-16.7321,0;-3.5,-.866,0;-12.134,-10.2321,0;-7.5,-.866,0;-12.134,-6.2321,0;-13,-18.7321,0;-13,-17.7321,0;-4.5,-.866,0;-12.134,-9.2321,0;-6.5,-.866,0;-12.134,-7.2321,0;-5.5,-.866,0;-12.134,-8.2321,0;-18,-1.7321,0;-12,-1.7321,0;-14,-1.7321,0;-19,-1.7321,0;-13,-1.7321,0;-20,-1.7321,0;-11,0,0;-11.2679,-2.7321,0;-18.134,-.2321,0;-16,-2.7321,0;-19.866,-.2321,0;-16,-.7321,0;-11,-1.7321,0;-13,-2.7321,0;-17,-1.7321,0;-15,-1.7321,0;-16,-1.7321,0;.5,0,0;-.25,-1.299,0;-13.433,-13.4821,0;-11.701,-13.4821,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-12.5,-21.7321,0;-13.5,-21.7321,0;-13,-22.2321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-12.5,-14.7321,0;-13.5,-14.7321,0;-12.634,-12.2321,0;-11.634,-12.2321,0;-9.5,-.366,0;-9.5,-1.366,0;-11.634,-4.2321,0;-12.634,-4.2321,0;-2.933,4.0801,0;-2.067,4.5801,0;-13.5,-20.7321,0;-12.5,-20.7321,0;-.567,1.9821,0;-1.433,1.4821,0;-12.5,-15.7321,0;-13.5,-15.7321,0;-2.5,-.366,0;-2.5,-1.366,0;-12.634,-11.2321,0;-11.634,-11.2321,0;-8.5,-.366,0;-8.5,-1.366,0;-11.634,-5.2321,0;-12.634,-5.2321,0;-2.433,3.2141,0;-1.567,3.7141,0;-13.5,-19.7321,0;-12.5,-19.7321,0;-1.067,2.8481,0;-1.933,2.3481,0;-12.5,-16.7321,0;-13.5,-16.7321,0;-3.5,-1.366,0;-3.5,-.366,0;-12.634,-10.2321,0;-11.634,-10.2321,0;-7.5,-.366,0;-7.5,-1.366,0;-11.634,-6.2321,0;-12.634,-6.2321,0;-13.5,-18.7321,0;-12.5,-18.7321,0;-12.5,-17.7321,0;-13.5,-17.7321,0;-4.5,-1.366,0;-4.5,-.366,0;-12.634,-9.2321,0;-11.634,-9.2321,0;-6.5,-.366,0;-6.5,-1.366,0;-11.634,-7.2321,0;-12.634,-7.2321,0;-5.5,-1.366,0;-5.5,-.366,0;-12.634,-8.2321,0;-11.634,-8.2321,0;-18,-1.2321,0;-18,-2.2321,0;-12,-1.2321,0;-12,-2.2321,0;-14,-2.2321,0;-14,-1.2321,0;-19,-2.2321,0;-13,-1.2321,0;-20,-2.2321,0;-20,-1.2321,0;-20.5,-1.7321,0;
DuplicatesChEBI185192_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185192_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185192_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185192_s0_p7.sdf