Molecule Type | heteromolecule |
Residue Name (RNME) | N13E |
Formula | C15H14NO4 |
IUPAC InChI Key | XWFQGHRGATUGJU-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H15NO4/c1-10-12(15(19)20-2)8-13(16(10)9-14(17)18)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H,17,18) |
IUPAC Name | 2-(3-methoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)acetic acid |
Common Name | [3-(Methoxycarbonyl)-2-methyl-5-phenyl-1H-pyrrol-1-yl]aceticacid |
Canonical SMILES (Daylight) | COC(=O)c1cc(n(c1C)CC(=O)O)c1ccccc1 |
Number of atoms | 34 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 326439 |
ChemSpider ID | 2491196 |
ChEMBL ID | 1497327 |
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 | 6 days, 9:20:02 (hh:mm:ss) |
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