Molecule Type | heteromolecule |
Residue Name (RNME) | ETBG |
Formula | C13H16N5 |
IUPAC InChI Key | HQGFKPNTEXIPLQ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H17N5/c1-7-3-9(4-8(2)11(7)14)5-10-6-17-13(16)18-12(10)15/h3-4,6H,5,14-15H2,1-2H3,(H2,16,17) |
IUPAC Name | 5-[(4-amino-3,5-dimethylphenyl)methyl]pyrimidine-2,4-diamine |
Common Name | |
Canonical SMILES (Daylight) | Nc1c(C)cc(cc1C)CC1=CN=[C](=[N]=C1N)N |
Number of atoms | 34 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 309189 |
ChEMBL ID | 118597 |
Visibility | Public |
Molecule Tags |
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Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
---|---|---|---|---|---|
Calculation | None | Energy Minization | Energy Minization | Hessian | |
Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
Content of MD Topology | |||||
Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
Geometry | User Provided | Optimized | Optimized | Optimized | |
Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Completed |
Total Processing Time | 7 days, 5:52:30 (hh:mm:ss) |
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