| Molecule Type | heteromolecule |
| Residue Name (RNME) | NHP0 |
| Formula | C10H11NO3S |
| IUPAC InChI Key | WOMZQNMQIMFIOZ-SNAWJCMRSA-N |
| IUPAC InChI | InChI=1S/C10H11NO3S/c1-11-9(12)7-14-10(13)5-4-8-3-2-6-15-8/h2-6H,7H2,1H3,(H,11,12)/b5-4+ |
| IUPAC Name | (2-methylamino-2-oxoethyl) 3-thiophen-2-ylprop-2-enoate (2-methylamino-2-oxoethyl) (E)-3-thiophen-2-ylprop-2-enoate |
| Common Name | 2-(Methylamino)-2-oxoethyl(2E)-3-(2-thienyl)acrylate |
| Canonical SMILES (Daylight) | CNC(=O)COC(=O)/C=C/c1cccs1 |
| Number of atoms | 26 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 108198 |
| ChemSpider ID | 1808886 |
| ChEMBL ID | 1560790 |
| 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 | 9:28:00 (hh:mm:ss) |
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