CHEMBL101729_p7 (1859) |
Formula | C20H16Cl2FN3O3 |
MW | 436.27 |
InChIKey | VBHUHSOYPDAOFN-LQFNOIFHNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 46 |
Number_Heavy_Atoms | 29 |
Number_Rings | 4 |
Number_Bonds | 49 |
Rotat_Bonds | 4 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 6 |
HB_Donor | 2 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.36 |
logP | 4.1524 |
PSA | 79.15 |
MR | 118.804 |
ABS | 0.55 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -12.07546 |
PM7_Total_Energy_ev | -5111.99374 |
PM7_Electronic_Energy_ev | -40337.94385 |
PM7_Dipole_Debye | 47.96008 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -6.821 |
PM7_LUMO_Energy_ev | -2.411 |
PM7_COSMO_Area_square_ang | 392.7 |
PM7_COSMO_Volue_cubic_ang | 467.41 |
PM7_Electron_Affinity_ev | 2.411 |
PM7_Ionization_Energy_ev | 6.821 |
PM7_Energy_Gap_ev | 4.41 |
PM7_Global_Hardness_ev | 2.205 |
PM7_Global_Softness_ev | 0.45351473922902497 |
PM7_Chemical_Potential_ev | -4.616 |
PM7_Electronigativity_ev | 4.616 |
PM7_Back_Donation_Energy_ev | -0.55125 |
PM7_Electrophilicity_ev | 4.831622675736962 |
OPENEYE_Name | 1-(2,4-dichlorophenyl)-6-fluoro-4-oxo-7-piperazin-4-ium-1-yl-quinoline-3-carboxylate |
SMILES | c1cc(cc(c1n2c3cc(c(cc3c(=O)c(c2)C(=O)[O-])F)N4CC[NH2+]CC4)Cl)Cl |
Canonical_SMILES | Clc1ccc(c(c1)Cl)n1cc(C(=O)O)c(=O)c2c1cc(N1CC[NH2+]CC1)c(c2)F |
InChI | 1/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_3D | 1S/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 |
AuxInfo | 1/1/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; |
Duplicates | CHEMBL101729_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 |