Molecule Type | heteromolecule |
Residue Name (RNME) | 9ZKZ |
Formula | C13H17NO4 |
IUPAC InChI Key | STKCBAHSBGAFSA-SECBINFHSA-N |
IUPAC InChI | InChI=1S/C13H17NO4/c1-9(12(15)14-10-5-2-3-6-10)18-13(16)11-7-4-8-17-11/h4,7-10H,2-3,5-6H2,1H3,(H,14,15)/t9-/m1/s1 |
IUPAC Name | [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] furan-2-carboxylate |
Common Name | (2R)-1-(Cyclopentylamino)-1-oxo-2-propanyl2-furoate |
Canonical SMILES (Daylight) | C[C@@H](OC(=O)c1occc1)C(=O)NC1CCCC1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 323666 |
ChemSpider ID | 1212602 |
ChEMBL ID | 1415116 |
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, 4:13:08 (hh:mm:ss) |
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