Molecule Type | heteromolecule |
Residue Name (RNME) | ON39 |
Formula | C11H20N2OS |
IUPAC InChI Key | NEBWHDJOHHYIFW-JTQLQIEISA-N |
IUPAC InChI | InChI=1S/C11H20N2OS/c12-10(9-4-2-1-3-5-9)11(14)13-6-7-15-8-13/h9-10H,1-8,12H2/t10-/m0/s1 |
IUPAC Name | |
Common Name | (2S)-2-Amino-2-cyclohexyl-1-(1,3-thiazolidin-3-yl)ethanone |
Canonical SMILES (Daylight) | C1CSCN1C(=O)[C@@H](N)C1CCCCC1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 304227 |
ChemSpider ID | 23121232 |
ChEMBL ID | 23223 |
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, 3:58:11 (hh:mm:ss) |
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