Molecule Type | heteromolecule |
Residue Name (RNME) | OKQ2 |
Formula | C12H12N2O4S |
IUPAC InChI Key | RKSSRSDOOWUKAK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C12H16N2O4S/c1-9(15)7-8-11(16)12(14-13)19(17,18)10-5-3-2-4-6-10/h2-6,12,14H,7-8,13H2,1H3 |
IUPAC Name | (Z)-1-diazonio-5-oxo-1-phenylsulfonylhex-1-en-2-olate 1-diazonio-5-oxo-1-phenylsulfonylhex-1-en-2-olate |
Common Name | 1-Diazonio-5-oxo-1-(phenylsulfonyl)-1-hexen-2-olate |
Canonical SMILES (Daylight) | [N-]=[N+]=C(S(=O)(=O)c1ccccc1)C(=O)CCC(=O)C |
Number of atoms | 31 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 191029 |
ChemSpider ID | 331194 |
ChEMBL ID | 1965286 |
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 | 3:44:33 (hh:mm:ss) |
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