ChEBI2659_m2 (738) |
Formula | C7H8N4O2 |
MW | 180.17 |
InChIKey | ZFXYFBGIUFBOJW-FZOZFQFYNA-N |
Entry_Date | 2023-11-01 |
Net_Charge | 0 |
Number_Atoms | 21 |
Number_Heavy_Atoms | 13 |
Number_Rings | 2 |
Number_Bonds | 22 |
Rotat_Bonds | 0 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 6 |
HB_Donor | 1 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | -0.76 |
logP | -1.0397 |
PSA | 72.68 |
MR | 47.1377 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -34.97039 |
PM7_Total_Energy_ev | -2303.05046 |
PM7_Electronic_Energy_ev | -12587.94909 |
PM7_Dipole_Debye | 3.03688 |
PM7_Point_Group | Cs |
PM7_HOMO_Energy_ev | -9.276 |
PM7_LUMO_Energy_ev | -0.602 |
PM7_COSMO_Area_square_ang | 189.47 |
PM7_COSMO_Volue_cubic_ang | 194 |
PM7_Electron_Affinity_ev | 0.602 |
PM7_Ionization_Energy_ev | 9.276 |
PM7_Energy_Gap_ev | 8.674 |
PM7_Global_Hardness_ev | 4.337 |
PM7_Global_Softness_ev | 0.23057412958266083 |
PM7_Chemical_Potential_ev | -4.939 |
PM7_Electronigativity_ev | 4.939 |
PM7_Back_Donation_Energy_ev | -1.08425 |
PM7_Electrophilicity_ev | 2.8122804934286374 |
OPENEYE_Name | 1,3-dimethyl-7~{H}-purine-2,6-dione |
SMILES | c1nc2c([nH]1)c(=O)n(c(=O)n2C)C |
Canonical_SMILES | Cn1c(=O)n(C)c2c(c1=O)[nH]cn2 |
InChI | 1/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_3D | 1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) |
AuxInfo | 1/1/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; |
Duplicates | ChEBI2659_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 |