Molecule Type | heteromolecule |
Residue Name (RNME) | 40JD |
Formula | C11H19N3OS |
IUPAC InChI Key | YCCHDSPQEKYNFA-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C11H19N3OS/c1-3-5-6-7-8-9(15)12-11-14-13-10(4-2)16-11/h3-8H2,1-2H3,(H,12,14,15) |
IUPAC Name | N-(5-ethyl-1,3,4-thiadiazol-2-yl)heptanamide |
Common Name | N-(5-Ethyl-1,3,4-thiadiazol-2-yl)heptanamide |
Canonical SMILES (Daylight) | CCCCCCC(=O)Nc1nnc(s1)CC |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 329271 |
ChemSpider ID | 3390883 |
ChEMBL ID | 1585526 |
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, 21:04:59 (hh:mm:ss) |
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