Molecule Type | heteromolecule |
Residue Name (RNME) | THQ8 |
Formula | C11H19NO3S |
IUPAC InChI Key | ALRGMGVUAWHELZ-MRVPVSSYSA-N |
IUPAC InChI | InChI=1S/C11H19NO3S/c1-8(7-16)11(15)12(6-10(13)14)9-4-2-3-5-9/h8-9,16H,2-7H2,1H3,(H,13,14)/t8-/m1/s1 |
IUPAC Name | |
Common Name | N-Cyclopentyl-N-[(2S)-2-methyl-3-sulfanylpropanoyl]glycine |
Canonical SMILES (Daylight) | SC[C@H](C(=O)N(C1CCCC1)CC(=O)O)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 304238 |
ChemSpider ID | 28483193 |
ChEMBL ID | 23523 |
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, 5:11:32 (hh:mm:ss) |
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