CHEMBL100354_p0 (379) |
Formula | C16H19FN4O3 |
MW | 334.35 |
InChIKey | ZPBOSVYIWCQFQL-MPIMZMORNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 43 |
Number_Heavy_Atoms | 24 |
Number_Rings | 3 |
Number_Bonds | 45 |
Rotat_Bonds | 4 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 7 |
HB_Donor | 2 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | -1.55 |
logP | 1.4472 |
PSA | 87.46 |
MR | 95.155 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -113.02483 |
PM7_Total_Energy_ev | -4317.57104 |
PM7_Electronic_Energy_ev | -32137.97686 |
PM7_Dipole_Debye | 13.09309 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.932 |
PM7_LUMO_Energy_ev | -1.026 |
PM7_COSMO_Area_square_ang | 324.95 |
PM7_COSMO_Volue_cubic_ang | 376.86 |
PM7_Electron_Affinity_ev | 1.026 |
PM7_Ionization_Energy_ev | 8.932 |
PM7_Energy_Gap_ev | 7.906 |
PM7_Global_Hardness_ev | 3.953 |
PM7_Global_Softness_ev | 0.2529724260055654 |
PM7_Chemical_Potential_ev | -4.979 |
PM7_Electronigativity_ev | 4.979 |
PM7_Back_Donation_Energy_ev | -0.98825 |
PM7_Electrophilicity_ev | 3.1356490007589173 |
OPENEYE_Name | 7-(1,4-diazepan-1-yl)-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid |
SMILES | c1c2c(nc(c1F)N3CCCNCC3)n(cc(c2=O)C(=O)O)CC |
Canonical_SMILES | CCn1cc(C(=O)O)c(=O)c2c1nc(N1CCNCCC1)c(c2)F |
InChI | 1/C16H19FN4O3/c1-2-20-9-11(16(23)24)13(22)10-8-12(17)15(19-14(10)20)21-6-3-4-18-5-7-21/h8-9,18H,2-7H2,1H3,(H,23,24)/f/h23H |
InChI_3D | 1S/C16H19FN4O3/c1-2-20-9-11(16(23)24)13(22)10-8-12(17)15(19-14(10)20)21-6-3-4-18-5-7-21/h8-9,18H,2-7H2,1H3,(H,23,24) |
AuxInfo | 1/1/N:15,16,10,11,13,12,14,1,6,2,8,3,7,4,5,9,24,18,17,19,20,21,22,23/E:(23,24)/F:15,16,10,11,13,12,14,1,6,2,8,3,7,4,5,9,24,18,17,19,20,21,23,22/rA:43cCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;s10;s10;;s13;;s15;d4s5;s11s13;s4s6s16;s5s12s14;d7;d9;s9;s3;s1;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s23;/rC:.8707,-.4993,0;1.7371,0,0;;1.7414,1.0089,0;0,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-1.5324,3.1836,0;-2.5276,3.0304,0;-.7923,2.5066,0;-2.6576,1.228,0;-1.695,.9346,0;2.6183,3.5125,0;2.6154,2.5125,0;.8707,1.5185,0;-3.0277,2.1645,0;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;.8712,-.9993,0;3.9191,1.2491,0;-1.7172,3.6483,0;-1.1209,3.4677,0;-3.0055,3.1773,0;-2.4912,3.5291,0;-.5443,2.9407,0;-.3142,2.3602,0;-2.6935,.7293,0;-3.1518,1.1522,0;-1.3267,.5965,0;-1.9432,.5006,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;3.1154,2.511,0;2.1154,2.514,0;-3.5263,2.2013,0;5.6441,-.2694,0; |
Duplicates | CHEMBL100354_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100354_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100354_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100354_p0.sdf |