CompChem-Database: details for selected entry

DB13376 (11117)

FormulaC4H5NO2
MW99.09
InChIKeyKZNICNPSHKQLFF-JSWHHWTPNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms12
Number_Heavy_Atoms7
Number_Rings1
Number_Bonds12
Rotat_Bonds0
Unbranched_Chain1
Chiral_Centers0
ONatoms3
HB_Donor1
HB_Acceptor2
OpenEye_HB_Donors1
OpenEye_HB_Acceptors2
Lipinski_HB_Donors1
Lipinski_HB_Acceptors3
Lipinski_Violations0
XLogP30
XLogP-1
logP-0.2482
PSA46.17
MR26.3447
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-84.72849
PM7_Total_Energy_ev-1336.30797
PM7_Electronic_Energy_ev-5046.31163
PM7_Dipole_Debye2.33238
PM7_Point_GroupC2v
PM7_HOMO_Energy_ev-10.849
PM7_LUMO_Energy_ev-0.178
PM7_COSMO_Area_square_ang123.99
PM7_COSMO_Volue_cubic_ang111.03
PM7_Electron_Affinity_ev0.178
PM7_Ionization_Energy_ev10.849
PM7_Energy_Gap_ev10.671
PM7_Global_Hardness_ev5.3355
PM7_Global_Softness_ev0.187423859057258
PM7_Chemical_Potential_ev-5.5135
PM7_Electronigativity_ev5.5135
PM7_Back_Donation_Energy_ev-1.333875
PM7_Electrophilicity_ev2.848719168775185
OPENEYE_Namepyrrolidine-2,5-dione
SMILESC1(=O)CCC(=O)N1
Canonical_SMILESO=C1CCC(=O)N1
InChI1/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)/f/h5H
InChI_3D1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)
AuxInfo1/1/N:3,4,1,2,5,6,7/E:(1,2)(3,4)(6,7)/F:m/E:m/rA:12nCCCCNOOHHHHH/rB:;s1;s2s3;s1s2;d1;d2;s3;s3;s4;s4;s5;/rC:-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;.5,2.0426,0;
DuplicatesDB13376
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13376.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13376.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13376.sdf