Molecule Type | heteromolecule |
Residue Name (RNME) | G7V9 |
Formula | C9H17N2 |
IUPAC InChI Key | TYOCDPIZUIQUSO-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C9H18N2/c1-4-5-6-11-8-7-10(3)9(11)2/h7-9H,4-6H2,1-3H3 |
IUPAC Name | |
Common Name | 1-butyl-2,3-dimethyl-imidazole |
Canonical SMILES (Daylight) | CCCCN1C=CN([C@@H]1C)C |
Number of atoms | 28 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 28316 |
ChemSpider ID | 22516167 |
ChEMBL ID | 3306199 |
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 | 10:25:10 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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