Molecule Type | heteromolecule |
Residue Name (RNME) | LNCK |
Formula | C13H14N4O3S |
IUPAC InChI Key | DQHYEBMDCUTQAQ-SECBINFHSA-N |
IUPAC InChI | InChI=1S/C13H14N4O3S/c1-9(17-13(18)12-8-15-6-7-16-12)10-2-4-11(5-3-10)21(14,19)20/h2-9H,1H3,(H,17,18)(H2,14,19,20)/t9-/m1/s1 |
IUPAC Name | N-[(1R)-1-(4-sulfamoylphenyl)ethyl]pyrazine-2-carboxamide |
Common Name | N-[(1R)-1-(4-Sulfamoylphenyl)ethyl]-2-pyrazinecarboxamide |
Canonical SMILES (Daylight) | NS(=O)(=O)c1ccc(cc1)[C@H](NC(=O)C1=[N]=CC=[N]=C1)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 323313 |
ChemSpider ID | 1889430 |
ChEMBL ID | 1406562 |
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, 5:14:11 (hh:mm:ss) |
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