Molecule Type | heteromolecule |
Residue Name (RNME) | SGGJ |
Formula | C14H16N2O3 |
IUPAC InChI Key | XZECNVJPYDPBAM-ZDUSSCGKSA-N |
IUPAC InChI | InChI=1S/C14H16N2O3/c1-9(17)16-13(14(18)19-2)7-10-8-15-12-6-4-3-5-11(10)12/h3-6,8,13,15H,7H2,1-2H3,(H,16,17)/t13-/m0/s1 |
IUPAC Name | methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate |
Common Name | MUP4Y18ZQ5 |
Canonical SMILES (Daylight) | COC(=O)[C@@H](NC(=O)C)Cc1c[nH]c2c1cccc2 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 323280 |
ChemSpider ID | 92440 |
ChEMBL ID | 1276128 |
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, 6:18:14 (hh:mm:ss) |
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