CHEMBL5199822_t0 (2542819) |
Formula | C11H10FNO2 |
MW | 207.21 |
InChIKey | PCRNUMAGCGNZPP-NDKGDYFDNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 25 |
Number_Heavy_Atoms | 15 |
Number_Rings | 1 |
Number_Bonds | 25 |
Rotat_Bonds | 5 |
Unbranched_Chain | 4 |
Chiral_Centers | 0 |
ONatoms | 3 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.51 |
logP | 2.2914 |
PSA | 49.33 |
MR | 54.1692 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -44.2689 |
PM7_Total_Energy_ev | -2726.27544 |
PM7_Electronic_Energy_ev | -13460.224 |
PM7_Dipole_Debye | 2.37827 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.412 |
PM7_LUMO_Energy_ev | -1.211 |
PM7_COSMO_Area_square_ang | 244.26 |
PM7_COSMO_Volue_cubic_ang | 244.89 |
PM7_Electron_Affinity_ev | 1.211 |
PM7_Ionization_Energy_ev | 9.412 |
PM7_Energy_Gap_ev | 8.201 |
PM7_Global_Hardness_ev | 4.1005 |
PM7_Global_Softness_ev | 0.24387269845140835 |
PM7_Chemical_Potential_ev | -5.3115 |
PM7_Electronigativity_ev | 5.3115 |
PM7_Back_Donation_Energy_ev | -1.025125 |
PM7_Electrophilicity_ev | 3.440072216802829 |
OPENEYE_Name | (2~{E},4~{E})-5-(4-fluorophenyl)penta-2,4-dienehydroxamic acid |
SMILES | c1cc(ccc1C=CC=CC(=O)NO)F |
Canonical_SMILES | ONC(=O)/C=C/C=C/c1ccc(cc1)F |
InChI | 1/C11H10FNO2/c12-10-7-5-9(6-8-10)3-1-2-4-11(14)13-15/h1-8,15H,(H,13,14)/f/h13H |
InChI_3D | 1S/C11H10FNO2/c12-10-7-5-9(6-8-10)3-1-2-4-11(14)13-15/h1-8,15H,(H,13,14)/b3-1+,4-2+ |
AuxInfo | 1/1/N:8,9,7,10,1,2,3,4,5,6,11,15,12,13,14/E:(5,6)(7,8)/F:m/E:m/rA:25nCCCCCCCCCCCNOOFHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;w9;s10;s11;d11;s12;s6;s1;s2;s3;s4;s7;s8;s9;s10;s12;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-3,0;1.7321,-4,0;2.5981,-4.5,0;.866,-4.5,0;2.5981,-5.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;.433,-2.75,0;2.1651,-2.75,0;3.0311,-4.25,0;3.0311,-5.75,0; |
Duplicates | CHEMBL5199822_t0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199822_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199822_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199822_t0.sdf |