CompChem-Database: details for selected entry

CHEMBL100345_t1 (370)

FormulaC6H7N5O2
MW181.15
InChIKeyYSKBPNLSRKSFFI-BGGKNDAXNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms20
Number_Heavy_Atoms13
Number_Rings2
Number_Bonds21
Rotat_Bonds0
Unbranched_Chain1
Chiral_Centers0
ONatoms7
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors7
Lipinski_Violations0
XLogP30
XLogP-0.45
logP-1.6447
PSA85.57
MR44.9327
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol2.05525
PM7_Total_Energy_ev-2351.60031
PM7_Electronic_Energy_ev-12619.96262
PM7_Dipole_Debye3.29466
PM7_Point_GroupCs
PM7_HOMO_Energy_ev-9.718
PM7_LUMO_Energy_ev-0.96
PM7_COSMO_Area_square_ang187.25
PM7_COSMO_Volue_cubic_ang190.46
PM7_Electron_Affinity_ev0.96
PM7_Ionization_Energy_ev9.718
PM7_Energy_Gap_ev8.758
PM7_Global_Hardness_ev4.379
PM7_Global_Softness_ev0.2283626398721169
PM7_Chemical_Potential_ev-5.339
PM7_Electronigativity_ev5.339
PM7_Back_Donation_Energy_ev-1.09475
PM7_Electrophilicity_ev3.2547295044530715
OPENEYE_Name4,6-dimethyl-2~{H}-triazolo[4,5-d]pyrimidine-5,7-dione
SMILESc12c(n[nH]n1)n(c(=O)n(c2=O)C)C
Canonical_SMILESCn1c(=O)n(C)c2c(c1=O)n[nH]n2
InChI1/C6H7N5O2/c1-10-4-3(7-9-8-4)5(12)11(2)6(10)13/h1-2H3,(H,7,8,9)/f/h9H
InChI_3D1S/C6H7N5O2/c1-10-4-3(7-9-8-4)5(12)11(2)6(10)13/h1-2H3,(H,7,8,9)
AuxInfo1/1/N:5,6,1,2,3,4,7,9,8,10,11,12,13/F:m/rA:20nCCCCCCNNNNNOOHHHHHHH/rB:s1;s1;;;;d1;s7;d2s8;s2s4s5;s3s4s6;d3;d4;s5;s5;s5;s6;s6;s6;s8;/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;2.9178,-1.0115,0;
DuplicatesCHEMBL100345_t1
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100345_t1.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100345_t1.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100345_t1.sdf