Molecule Type | heteromolecule |
Residue Name (RNME) | KQ0S |
Formula | C9H12N4S |
IUPAC InChI Key | QWKNVZNVRFODIX-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C9H13N4S/c1-3-4-8-10-5-7-6(2)11-12-9(14)13(7)8/h5,7H,3-4H2,1-2H3,(H,12,14) |
IUPAC Name | |
Common Name | 1-Methyl-6-propylimidazo[1,5-d][1,2,4]triazine-4(3H)-thione |
Canonical SMILES (Daylight) | CCCC1=[N]=[CH]=c2n1c(S)nnc2C |
Number of atoms | 26 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 102416 |
ChemSpider ID | 23142361 |
ChEMBL ID | 47923 |
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 | 7:29:48 (hh:mm:ss) |
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