Molecule Type | heteromolecule |
Residue Name (RNME) | 72H6 |
Formula | C12H15N3O5 |
IUPAC InChI Key | XKCOGBXTAAMQSL-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C12H15N3O5/c1-8(2)13-12(18)14-10(16)7-20-11(17)9-3-5-15(19)6-4-9/h3-6,8H,7H2,1-2H3,(H2,13,14,16,18) |
IUPAC Name | [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate |
Common Name | 2-[(Isopropylcarbamoyl)amino]-2-oxoethylisonicotinate1-oxide |
Canonical SMILES (Daylight) | CC(NC(=O)NC(=O)COC(=O)c1cc[n+](cc1)[O-])C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 326358 |
ChemSpider ID | 1786880 |
ChEMBL ID | 1494424 |
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, 16:58:15 (hh:mm:ss) |
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