DB13376 (11117) |
Formula | C4H5NO2 |
MW | 99.09 |
InChIKey | KZNICNPSHKQLFF-JSWHHWTPNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 12 |
Number_Heavy_Atoms | 7 |
Number_Rings | 1 |
Number_Bonds | 12 |
Rotat_Bonds | 0 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 3 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | -1 |
logP | -0.2482 |
PSA | 46.17 |
MR | 26.3447 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -84.72849 |
PM7_Total_Energy_ev | -1336.30797 |
PM7_Electronic_Energy_ev | -5046.31163 |
PM7_Dipole_Debye | 2.33238 |
PM7_Point_Group | C2v |
PM7_HOMO_Energy_ev | -10.849 |
PM7_LUMO_Energy_ev | -0.178 |
PM7_COSMO_Area_square_ang | 123.99 |
PM7_COSMO_Volue_cubic_ang | 111.03 |
PM7_Electron_Affinity_ev | 0.178 |
PM7_Ionization_Energy_ev | 10.849 |
PM7_Energy_Gap_ev | 10.671 |
PM7_Global_Hardness_ev | 5.3355 |
PM7_Global_Softness_ev | 0.187423859057258 |
PM7_Chemical_Potential_ev | -5.5135 |
PM7_Electronigativity_ev | 5.5135 |
PM7_Back_Donation_Energy_ev | -1.333875 |
PM7_Electrophilicity_ev | 2.848719168775185 |
OPENEYE_Name | pyrrolidine-2,5-dione |
SMILES | C1(=O)CCC(=O)N1 |
Canonical_SMILES | O=C1CCC(=O)N1 |
InChI | 1/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)/f/h5H |
InChI_3D | 1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7) |
AuxInfo | 1/1/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; |
Duplicates | DB13376 |
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 |