Molecule Type | heteromolecule |
Residue Name (RNME) | ABK1 |
Formula | C12H17N5S |
IUPAC InChI Key | WUHULPQXLCXLKZ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C12H17N5S/c1-3-8-17-12(14-15-16-17)13-9-10-4-6-11(18-2)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,13,14,16) |
IUPAC Name | N-[(4-methylsulfanylphenyl)methyl]-1-propyltetrazol-5-amine |
Common Name | N-[4-(Methylsulfanyl)benzyl]-1-propyl-1H-tetrazol-5-amine |
Canonical SMILES (Daylight) | CSc1ccc(cc1)CNc1n(CCC)nnn1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 320453 |
ChemSpider ID | 728886 |
ChEMBL ID | 1309282 |
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 | 8:25:02 (hh:mm:ss) |
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