CHEMBL5199763 (2542759) |
Formula | C17H15FN2O4 |
MW | 330.32 |
InChIKey | FZSKYEJXQGIXPU-LILDFLRNNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 39 |
Number_Heavy_Atoms | 24 |
Number_Rings | 3 |
Number_Bonds | 41 |
Rotat_Bonds | 5 |
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 | 2 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.43 |
logP | 2.2848 |
PSA | 78.87 |
MR | 88.5642 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -145.77705 |
PM7_Total_Energy_ev | -4309.29884 |
PM7_Electronic_Energy_ev | -28770.17451 |
PM7_Dipole_Debye | 8.32327 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.401 |
PM7_LUMO_Energy_ev | -1.087 |
PM7_COSMO_Area_square_ang | 331.11 |
PM7_COSMO_Volue_cubic_ang | 363.77 |
PM7_Electron_Affinity_ev | 1.087 |
PM7_Ionization_Energy_ev | 8.401 |
PM7_Energy_Gap_ev | 7.314 |
PM7_Global_Hardness_ev | 3.657 |
PM7_Global_Softness_ev | 0.27344818156959255 |
PM7_Chemical_Potential_ev | -4.744 |
PM7_Electronigativity_ev | 4.744 |
PM7_Back_Donation_Energy_ev | -0.91425 |
PM7_Electrophilicity_ev | 3.077048947224501 |
OPENEYE_Name | 5-fluoro-2-hydroxy-~{N}-[4-(3-oxomorpholin-4-yl)phenyl]benzamide |
SMILES | c1cc(ccc1N2C(=O)COCC2)NC(=O)c3cc(ccc3O)F |
Canonical_SMILES | Fc1ccc(c(c1)C(=O)Nc1ccc(cc1)N1CCOCC1=O)O |
InChI | 1/C17H15FN2O4/c18-11-1-6-15(21)14(9-11)17(23)19-12-2-4-13(5-3-12)20-7-8-24-10-16(20)22/h1-6,9,21H,7-8,10H2,(H,19,23)/f/h19H |
InChI_3D | 1S/C17H15FN2O4/c18-11-1-6-15(21)14(9-11)17(23)19-12-2-4-13(5-3-12)20-7-8-24-10-16(20)22/h1-6,9,21H,7-8,10H2,(H,19,23) |
AuxInfo | 1/1/N:6,3,4,1,2,5,16,17,7,15,12,10,9,8,11,13,14,24,19,18,23,20,21,22/E:(2,3)(4,5)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d8;s6d7;;s8;s13;;s16;s9s13s16;s10s14;d13;d14;s15s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s19;s23;/rC:1.735,-1.995,0;0,-1.995,0;1.735,-3.0002,0;0,-3.0002,0;2.6032,-7.5092,0;1.7334,-8.0131,0;.8637,-6.5118,0;1.7335,-6.0079,0;.8675,-1.4975,0;.8675,-3.5079,0;2.5989,-6.5092,0;.8593,-7.5169,0;;1.7335,-5.0079,0;0,1.0052,0;1.735,0,0;1.735,1.0052,0;.8675,-.4975,0;.8675,-4.5079,0;-.8653,-.5013,0;2.5996,-4.5079,0;.8675,1.5129,0;3.4642,-6.0079,0;-.006,-8.0182,0;2.1677,-1.7444,0;-.4326,-1.7444,0;2.1688,-3.2489,0;-.4337,-3.2489,0;3.0369,-7.7579,0;1.7356,-8.5131,0;.4311,-6.2611,0;-.4922,.9174,0;-.1729,1.4744,0;2.2275,.0863,0;1.9051,-.4702,0;1.9079,1.4744,0;2.2272,.9174,0;.4345,-4.7579,0;3.4634,-5.5079,0; |
Duplicates | CHEMBL5199763 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199763.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199763.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199763.sdf |