Formula | C4H3FN2O2 |
MW | 130.08 |
InChIKey | GHASVSINZRGABV-ZDKSUBDRNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 12 |
Number_Heavy_Atoms | 9 |
Number_Rings | 1 |
Number_Bonds | 12 |
Rotat_Bonds | 0 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 4 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | -0.95 |
logP | -0.7977 |
PSA | 65.72 |
MR | 27.6414 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -107.50794 |
PM7_Total_Energy_ev | -1960.70943 |
PM7_Electronic_Energy_ev | -7476.23894 |
PM7_Dipole_Debye | 3.99743 |
PM7_Point_Group | Cs |
PM7_HOMO_Energy_ev | -10.264 |
PM7_LUMO_Energy_ev | -0.986 |
PM7_COSMO_Area_square_ang | 138 |
PM7_COSMO_Volue_cubic_ang | 127.8 |
PM7_Electron_Affinity_ev | 0.986 |
PM7_Ionization_Energy_ev | 10.264 |
PM7_Energy_Gap_ev | 9.278 |
PM7_Global_Hardness_ev | 4.639 |
PM7_Global_Softness_ev | 0.2155636990730761 |
PM7_Chemical_Potential_ev | -5.625 |
PM7_Electronigativity_ev | 5.625 |
PM7_Back_Donation_Energy_ev | -1.15975 |
PM7_Electrophilicity_ev | 3.410285082992024 |
OPENEYE_Name | 5-fluoro-1~{H}-pyrimidine-2,4-dione |
SMILES | c1c(c(=O)[nH]c(=O)[nH]1)F |
Canonical_SMILES | Fc1c[nH]c(=O)[nH]c1=O |
InChI | 1/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)/f/h6-7H |
InChI_3D | 1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) |
AuxInfo | 1/1/N:1,2,3,4,9,5,6,7,8/F:m/rA:12nCCCCNNOOFHHH/rB:d1;s2;;s1s4;s3s4;d3;d4;s2;s1;s5;s6;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8653,-.5012,0;-.4337,1.2538,0;.8674,2.0126,0;2.1675,-.2506,0; |
Duplicates | DB00544 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00544.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00544.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00544.sdf |