CompChem-Database: details for selected entry

CHEMBL101729_p7 (1859)

FormulaC20H16Cl2FN3O3
MW436.27
InChIKeyVBHUHSOYPDAOFN-LQFNOIFHNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms46
Number_Heavy_Atoms29
Number_Rings4
Number_Bonds49
Rotat_Bonds4
Unbranched_Chain1
Chiral_Centers0
ONatoms6
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors2
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP1.36
logP4.1524
PSA79.15
MR118.804
ABS0.55
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-12.07546
PM7_Total_Energy_ev-5111.99374
PM7_Electronic_Energy_ev-40337.94385
PM7_Dipole_Debye47.96008
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.821
PM7_LUMO_Energy_ev-2.411
PM7_COSMO_Area_square_ang392.7
PM7_COSMO_Volue_cubic_ang467.41
PM7_Electron_Affinity_ev2.411
PM7_Ionization_Energy_ev6.821
PM7_Energy_Gap_ev4.41
PM7_Global_Hardness_ev2.205
PM7_Global_Softness_ev0.45351473922902497
PM7_Chemical_Potential_ev-4.616
PM7_Electronigativity_ev4.616
PM7_Back_Donation_Energy_ev-0.55125
PM7_Electrophilicity_ev4.831622675736962
OPENEYE_Name1-(2,4-dichlorophenyl)-6-fluoro-4-oxo-7-piperazin-4-ium-1-yl-quinoline-3-carboxylate
SMILESc1cc(cc(c1n2c3cc(c(cc3c(=O)c(c2)C(=O)[O-])F)N4CC[NH2+]CC4)Cl)Cl
Canonical_SMILESClc1ccc(c(c1)Cl)n1cc(C(=O)O)c(=O)c2c1cc(N1CC[NH2+]CC1)c(c2)F
InChI1/C20H16Cl2FN3O3/c21-11-1-2-16(14(22)7-11)26-10-13(20(28)29)19(27)12-8-15(23)18(9-17(12)26)25-5-3-24-4-6-25/h1-2,7-10,24H,3-6H2,(H,28,29)/f/h24H
InChI_3D1S/C20H16Cl2FN3O3/c21-11-1-2-16(14(22)7-11)26-10-13(20(28)29)19(27)12-8-15(23)18(9-17(12)26)25-5-3-24-4-6-25/h1-2,7-10,24H,3-6H2,(H,28,29)/p+1
AuxInfo1/1/N:2,1,17,18,19,20,5,3,4,13,11,6,15,12,10,7,8,9,14,16,28,29,27,21,23,22,24,25,26/E:(3,4)(5,6)(28,29)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCN+NNOOO-FClClHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1;d4s6;s4;s3d9;s2d5;s5d7;;s6;d13s14;s15;;;s17;s18;s17s18;s7s8s13;s9s19s20;d14;d16;s16;s10;s11;s12;s1;s2;s3;s4;s5;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:1.7471,3.7651,0;1.7499,4.7651,0;.8707,-.4993,0;.8707,1.5185,0;3.485,4.7651,0;1.7371,0,0;2.6176,3.2625,0;1.7414,1.0089,0;0,1.0089,0;;2.6145,5.2676,0;3.491,3.76,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-2.6026,1.5014,0;-1.7396,3.0063,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6114,2.5063,0;2.6125,1.5125,0;-.8675,1.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;2.613,6.2676,0;4.3571,3.26,0;1.3137,3.5157,0;1.3169,5.0151,0;.8712,-.9993,0;.8707,2.0185,0;3.9173,5.0164,0;3.9191,1.2491,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-3.1033,2.417,0;-2.7829,2.9759,0;
DuplicatesCHEMBL101729_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101729_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101729_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101729_p7.sdf