Molecule Type | heteromolecule |
Residue Name (RNME) | NY33 |
Formula | C15H16N2O2 |
IUPAC InChI Key | KBAAEBGRXDBBHJ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H16N2O2/c18-14-6-3-7-15(19)17(14)9-8-11-10-16-13-5-2-1-4-12(11)13/h1-2,4-5,10,16H,3,6-9H2 |
IUPAC Name | 1-[2-(1H-indol-3-yl)ethyl]piperidine-2,6-dione |
Common Name | 1-(2-(1H-Indol-3-yl)ethyl)-2,6-piperidinedione |
Canonical SMILES (Daylight) | O=C1CCCC(=O)N1CCc1c[nH]c2c1cccc2 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335605 |
ChemSpider ID | 317775 |
ChEMBL ID | 1978119 |
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, 5:12:04 (hh:mm:ss) |
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