CompChem-Database: details for selected entry

ChEBI187607_s0_p7 (102018)

FormulaC43H77NO10P
MW799.06
InChIKeyKDNNJQZLFWDXMG-COGPQXJLNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms134
Number_Heavy_Atoms55
Number_Rings0
Number_Bonds133
Rotat_Bonds44
Unbranched_Chain18
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP9.07
logP10.5112
PSA183.11
MR227.695
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-652.85199
PM7_Total_Energy_ev-9643.72943
PM7_Electronic_Energy_ev-122606.27388
PM7_Dipole_Debye19.67782
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.121
PM7_LUMO_Energy_ev2.726
PM7_COSMO_Area_square_ang781.53
PM7_COSMO_Volue_cubic_ang1068.4
PM7_Electron_Affinity_ev-2.726
PM7_Ionization_Energy_ev6.121
PM7_Energy_Gap_ev8.847
PM7_Global_Hardness_ev4.4235
PM7_Global_Softness_ev0.22606533288120267
PM7_Chemical_Potential_ev-1.6975
PM7_Electronigativity_ev1.6975
PM7_Back_Donation_Energy_ev-1.105875
PM7_Electrophilicity_ev0.325704334802758
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-2-nonadecanoyloxy-3-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCCCCCCCCC)CC=CCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCCCCCC/C=CC/C=CC/C=CCC
InChI1/C43H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,39-40H,3-5,7,9-11,13,15-17,19,21-38,44H2,1-2H3,(H,47,48)(H,49,50)/p-1/fC43H77NO10P/h44H/q-1
InChI_3D1S/C43H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,39-40H,3-5,7,9-11,13,15-17,19,21-38,44H2,1-2H3,(H,47,48)(H,49,50)/p+1/b8-6-,14-12-,20-18-/t39-,40+/m1/s1
AuxInfo1/1/N:11,10,18,14,22,5,26,3,29,12,31,1,33,2,35,13,37,4,38,6,36,15,34,19,32,23,30,27,28,24,25,20,21,16,17,40,41,39,43,42,7,8,9,44,45,46,47,49,48,50,51,54,53,52,55/E:(47,48)(49,50)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;;s1s3;s2s4;s5s10;s6;s7;s8;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;s25;s26;s28;s29;s30;s31;s32;s33;s34;s35;s36s37;;;;s9s39;s40s41;s42;d7;d8;d9;;s9;;s7s40;s8s43;s39;s41;d48s50s53s54;s1;s2;s3;s4;s5;s6;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;s43;s44;s44;s44;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-11,-1.7321,0;-12.634,-4.0981,0;-19.5,-1.5981,0;-1.5,4.3301,0;-12.634,-22.0981,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-10,-1.7321,0;-12.634,-5.0981,0;-12.634,-21.0981,0;-5,-1.7321,0;-9,-1.7321,0;-12.634,-6.0981,0;-12.634,-20.0981,0;-6,-1.7321,0;-8,-1.7321,0;-12.634,-7.0981,0;-12.634,-19.0981,0;-7,-1.7321,0;-12.634,-8.0981,0;-12.634,-18.0981,0;-12.634,-9.0981,0;-12.634,-17.0981,0;-12.634,-10.0981,0;-12.634,-16.0981,0;-12.634,-11.0981,0;-12.634,-15.0981,0;-12.634,-12.0981,0;-12.634,-14.0981,0;-12.634,-13.0981,0;-18.5,-2.5981,0;-12.5,-2.5981,0;-14.5,-2.5981,0;-19.5,-2.5981,0;-13.5,-2.5981,0;-20.5,-2.5981,0;-11.5,-.866,0;-11.7679,-3.5981,0;-18.634,-1.0981,0;-16.5,-3.5981,0;-20.366,-1.0981,0;-16.5,-1.5981,0;-11.5,-2.5981,0;-13.5,-3.5981,0;-17.5,-2.5981,0;-15.5,-2.5981,0;-16.5,-2.5981,0;.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;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-12.134,-22.0981,0;-13.134,-22.0981,0;-12.634,-22.5981,0;-.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;-10,-2.2321,0;-10,-1.2321,0;-12.134,-5.0981,0;-13.134,-5.0981,0;-13.134,-21.0981,0;-12.134,-21.0981,0;-5,-1.2321,0;-5,-2.2321,0;-9,-2.2321,0;-9,-1.2321,0;-12.134,-6.0981,0;-13.134,-6.0981,0;-13.134,-20.0981,0;-12.134,-20.0981,0;-6,-1.2321,0;-6,-2.2321,0;-8,-2.2321,0;-8,-1.2321,0;-12.134,-7.0981,0;-13.134,-7.0981,0;-13.134,-19.0981,0;-12.134,-19.0981,0;-7,-1.2321,0;-7,-2.2321,0;-12.134,-8.0981,0;-13.134,-8.0981,0;-13.134,-18.0981,0;-12.134,-18.0981,0;-12.134,-9.0981,0;-13.134,-9.0981,0;-13.134,-17.0981,0;-12.134,-17.0981,0;-12.134,-10.0981,0;-13.134,-10.0981,0;-13.134,-16.0981,0;-12.134,-16.0981,0;-12.134,-11.0981,0;-13.134,-11.0981,0;-13.134,-15.0981,0;-12.134,-15.0981,0;-12.134,-12.0981,0;-13.134,-12.0981,0;-13.134,-14.0981,0;-12.134,-14.0981,0;-12.134,-13.0981,0;-13.134,-13.0981,0;-18.5,-2.0981,0;-18.5,-3.0981,0;-12.5,-2.0981,0;-12.5,-3.0981,0;-14.5,-3.0981,0;-14.5,-2.0981,0;-19.5,-3.0981,0;-13.5,-2.0981,0;-20.5,-3.0981,0;-20.5,-2.0981,0;-21,-2.5981,0;
DuplicatesChEBI187607_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187607_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187607_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187607_s0_p7.sdf