Molecule Type | heteromolecule |
Residue Name (RNME) | ZB8Q |
Formula | C11H18N4OS |
IUPAC InChI Key | MGFBUMWMXWMWBU-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C11H18N4OS/c1-3-9-13-14-11(15(9)4-2)17-7-10(16)12-8-5-6-8/h8H,3-7H2,1-2H3,(H,12,16) |
IUPAC Name | N-cyclopropyl-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide |
Common Name | N-Cyclopropyl-2-[(4,5-diethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide |
Canonical SMILES (Daylight) | CCc1nnc(n1CC)SCC(=O)NC1CC1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 329573 |
ChemSpider ID | 4968446 |
ChEMBL ID | 1596670 |
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 | 21:41:55 (hh:mm:ss) |
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