CHEMBL100345_t0 (369) |
Formula | C6H7N5O2 |
MW | 181.15 |
InChIKey | YSKBPNLSRKSFFI-FZOZFQFYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 20 |
Number_Heavy_Atoms | 13 |
Number_Rings | 2 |
Number_Bonds | 21 |
Rotat_Bonds | 0 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 7 |
HB_Donor | 1 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | -0.79 |
logP | -1.6447 |
PSA | 85.57 |
MR | 44.9327 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 0.42998 |
PM7_Total_Energy_ev | -2351.67005 |
PM7_Electronic_Energy_ev | -12616.37311 |
PM7_Dipole_Debye | 6.76995 |
PM7_Point_Group | Cs |
PM7_HOMO_Energy_ev | -9.901 |
PM7_LUMO_Energy_ev | -0.751 |
PM7_COSMO_Area_square_ang | 186.86 |
PM7_COSMO_Volue_cubic_ang | 191.43 |
PM7_Electron_Affinity_ev | 0.751 |
PM7_Ionization_Energy_ev | 9.901 |
PM7_Energy_Gap_ev | 9.15 |
PM7_Global_Hardness_ev | 4.575 |
PM7_Global_Softness_ev | 0.2185792349726776 |
PM7_Chemical_Potential_ev | -5.326 |
PM7_Electronigativity_ev | 5.326 |
PM7_Back_Donation_Energy_ev | -1.14375 |
PM7_Electrophilicity_ev | 3.1001394535519124 |
OPENEYE_Name | 4,6-dimethyl-3~{H}-triazolo[4,5-d]pyrimidine-5,7-dione |
SMILES | c12c([nH]nn1)n(c(=O)n(c2=O)C)C |
Canonical_SMILES | Cn1c(=O)n(C)c2c(c1=O)nn[nH]2 |
InChI | 1/C6H7N5O2/c1-10-4-3(7-9-8-4)5(12)11(2)6(10)13/h1-2H3,(H,7,8,9)/f/h8H |
InChI_3D | 1S/C6H7N5O2/c1-10-4-3(7-9-8-4)5(12)11(2)6(10)13/h1-2H3,(H,7,8,9) |
AuxInfo | 1/1/N:5,6,1,2,3,4,7,9,8,10,11,12,13/F:m/rA:20nCCCCCCNNNNNOOHHHHHHH/rB:d1;s1;;;;s1;d7;s2s8;s2s4s5;s3s4s6;d3;d4;s5;s5;s5;s6;s6;s6;s9;/rC:.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-.1969,0;2.4178,-1.0115,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;1.9803,-2.3018,0; |
Duplicates | CHEMBL100345_t0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100345_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100345_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100345_t0.sdf |