Molecule Type | heteromolecule |
Residue Name (RNME) | 2717 |
Formula | C12H15N7 |
IUPAC InChI Key | SARHLFKFGJSFBQ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C12H15N7/c1-2-3-4-5-18-9-16-10-11(18)14-7-15-12(10)19-8-13-6-17-19/h6-9H,2-5H2,1H3 |
IUPAC Name | |
Common Name | 9-Pentyl-6-(1H-1,2,4-triazol-1-yl)-9H-purine |
Canonical SMILES (Daylight) | CCCCCN1C=[N]=[C]2=[C](=[N]=[CH]=[N]=C12)N1C=[N]=[CH]=N1 |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 298895 |
ChemSpider ID | 58109567 |
ChEMBL ID | 3319153 |
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 | 1 day, 9:36:11 (hh:mm:ss) |
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