CompChem-Database: details for selected entry

ChEBI2659_m2 (738)

FormulaC7H8N4O2
MW180.17
InChIKeyZFXYFBGIUFBOJW-FZOZFQFYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms21
Number_Heavy_Atoms13
Number_Rings2
Number_Bonds22
Rotat_Bonds0
Unbranched_Chain1
Chiral_Centers0
ONatoms6
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors1
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP-0.76
logP-1.0397
PSA72.68
MR47.1377
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-34.97039
PM7_Total_Energy_ev-2303.05046
PM7_Electronic_Energy_ev-12587.94909
PM7_Dipole_Debye3.03688
PM7_Point_GroupCs
PM7_HOMO_Energy_ev-9.276
PM7_LUMO_Energy_ev-0.602
PM7_COSMO_Area_square_ang189.47
PM7_COSMO_Volue_cubic_ang194
PM7_Electron_Affinity_ev0.602
PM7_Ionization_Energy_ev9.276
PM7_Energy_Gap_ev8.674
PM7_Global_Hardness_ev4.337
PM7_Global_Softness_ev0.23057412958266083
PM7_Chemical_Potential_ev-4.939
PM7_Electronigativity_ev4.939
PM7_Back_Donation_Energy_ev-1.08425
PM7_Electrophilicity_ev2.8122804934286374
OPENEYE_Name1,3-dimethyl-7~{H}-purine-2,6-dione
SMILESc1nc2c([nH]1)c(=O)n(c(=O)n2C)C
Canonical_SMILESCn1c(=O)n(C)c2c(c1=O)[nH]cn2
InChI1/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)/f/h8H
InChI_3D1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
AuxInfo1/1/N:6,7,1,2,3,4,5,9,8,10,11,12,13/F:m/rA:21nCCCCCCCNNNNOOHHHHHHHH/rB:;d2;s2;;;;d1s3;s1s2;s3s5s6;s4s5s7;d4;d5;s1;s6;s6;s6;s7;s7;s7;s9;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;-.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,.2786,0;
DuplicatesChEBI2659_m2;ChEBI2659_m3;ChEBI28177;ChEBI32214_m2
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2659_m2.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2659_m2.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2659_m2.sdf