| Molecule Type | heteromolecule |
| Residue Name (RNME) | 9KKZ |
| Formula | C10H17N5O2 |
| IUPAC InChI Key | NWMNWFZUABVXSB-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C10H18N5O2/c1-14(2)5-4-11-10(17)9-13-8(12-7-16)6-15(9)3/h7H,4-6H2,1-3H3,(H,11,17)(H,12,16) |
| IUPAC Name | N-(2-dimethylaminoethyl)-4-formamido-1-methylimidazole-2-carboxamide |
| Common Name | N-[2-(Dimethylamino)ethyl]-4-formamido-1-methyl-1H-imidazole-2-carboxamide |
| Canonical SMILES (Daylight) | O=CN[C]1=CN(C(=[N]=1)C(=O)NCCN(C)C)C |
| Number of atoms | 34 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 269811 |
| ChemSpider ID | 8190056 |
| ChEMBL ID | 166435 |
| Visibility | Public |
| Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
| 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 | 34 days, 22:59:59 (hh:mm:ss) |
Access to this feature is currently restricted
For queries regarding the ATB, please contact: 
This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
