Molecule Type | heteromolecule |
Residue Name (RNME) | XBAZ |
Formula | C10H15N7OS2 |
IUPAC InChI Key | IBRNSDVPPYDZDL-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C10H15N7OS2/c1-4-17-10(14-15-16-17)19-5-7(18)11-9-13-12-8(20-9)6(2)3/h6H,4-5H2,1-3H3,(H,11,13,18) |
IUPAC Name | 2-(1-ethyltetrazol-5-yl)sulfanyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide |
Common Name | 2-[(1-Ethyl-1H-tetrazol-5-yl)sulfanyl]-N-(5-isopropyl-1,3,4-thiadiazol-2-yl)acetamide |
Canonical SMILES (Daylight) | CCn1nnnc1SCC(=O)Nc1nnc(s1)C(C)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 323278 |
ChemSpider ID | 565713 |
ChEMBL ID | 1405815 |
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, 0:54:09 (hh:mm:ss) |
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