CompChem-Database: details for selected entry

DB00544 (582)

FormulaC4H3FN2O2
MW130.08
InChIKeyGHASVSINZRGABV-ZDKSUBDRNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms12
Number_Heavy_Atoms9
Number_Rings1
Number_Bonds12
Rotat_Bonds0
Unbranched_Chain1
Chiral_Centers0
ONatoms4
HB_Donor2
HB_Acceptor2
OpenEye_HB_Donors2
OpenEye_HB_Acceptors2
Lipinski_HB_Donors2
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP-0.95
logP-0.7977
PSA65.72
MR27.6414
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-107.50794
PM7_Total_Energy_ev-1960.70943
PM7_Electronic_Energy_ev-7476.23894
PM7_Dipole_Debye3.99743
PM7_Point_GroupCs
PM7_HOMO_Energy_ev-10.264
PM7_LUMO_Energy_ev-0.986
PM7_COSMO_Area_square_ang138
PM7_COSMO_Volue_cubic_ang127.8
PM7_Electron_Affinity_ev0.986
PM7_Ionization_Energy_ev10.264
PM7_Energy_Gap_ev9.278
PM7_Global_Hardness_ev4.639
PM7_Global_Softness_ev0.2155636990730761
PM7_Chemical_Potential_ev-5.625
PM7_Electronigativity_ev5.625
PM7_Back_Donation_Energy_ev-1.15975
PM7_Electrophilicity_ev3.410285082992024
OPENEYE_Name5-fluoro-1~{H}-pyrimidine-2,4-dione
SMILESc1c(c(=O)[nH]c(=O)[nH]1)F
Canonical_SMILESFc1c[nH]c(=O)[nH]c1=O
InChI1/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)/f/h6-7H
InChI_3D1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
AuxInfo1/1/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;
DuplicatesDB00544
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