CHEMBL5199822_t1 (2542820) |
Formula | C11H10FNO2 |
MW | 207.21 |
InChIKey | CALZEKFYKGJOPK-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 25 |
Number_Heavy_Atoms | 15 |
Number_Rings | 1 |
Number_Bonds | 25 |
Rotat_Bonds | 4 |
Unbranched_Chain | 4 |
Chiral_Centers | 0 |
ONatoms | 3 |
HB_Donor | 0 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.73 |
logP | 2.9121 |
PSA | 46.5 |
MR | 55.85 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -26.78905 |
PM7_Total_Energy_ev | -2725.54395 |
PM7_Electronic_Energy_ev | -13518.09612 |
PM7_Dipole_Debye | 0.46611 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.517 |
PM7_LUMO_Energy_ev | -1.942 |
PM7_COSMO_Area_square_ang | 245.34 |
PM7_COSMO_Volue_cubic_ang | 248.18 |
PM7_Electron_Affinity_ev | 1.942 |
PM7_Ionization_Energy_ev | 9.517 |
PM7_Energy_Gap_ev | 7.575 |
PM7_Global_Hardness_ev | 3.7875 |
PM7_Global_Softness_ev | 0.264026402640264 |
PM7_Chemical_Potential_ev | -5.7295 |
PM7_Electronigativity_ev | 5.7295 |
PM7_Back_Donation_Energy_ev | -0.946875 |
PM7_Electrophilicity_ev | 4.333619834983498 |
OPENEYE_Name | (~{E})-5-(4-fluorophenyl)-~{N}-oxo-pent-4-enamide |
SMILES | c1cc(ccc1C=CCCC(=O)N=O)F |
Canonical_SMILES | O=NC(=O)CC/C=C/c1ccc(cc1)F |
InChI | 1/C11H10FNO2/c12-10-7-5-9(6-8-10)3-1-2-4-11(14)13-15/h1,3,5-8H,2,4H2 |
InChI_3D | 1S/C11H10FNO2/c12-10-7-5-9(6-8-10)3-1-2-4-11(14)13-15/h1,3,5-8H,2,4H2/b3-1+ |
AuxInfo | 1/0/N:8,9,7,10,1,2,3,4,5,6,11,15,12,13,14/E:(5,6)(7,8)/rA:25nCCCCCCCCCCCNOOFHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;s9;s10;s11;d11;d12;s6;s1;s2;s3;s4;s7;s8;s9;s9;s10;s10;/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;.866,-3.5,0;.866,-4.5,0;1.7321,-5,0;0,-5,0;1.732,-6,0;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;1.366,-2.5,0;.366,-2.5,0;1.366,-3.5,0;.366,-3.5,0; |
Duplicates | CHEMBL5199822_t1 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199822_t1.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199822_t1.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199822_t1.sdf |