Molecule Type | heteromolecule |
Residue Name (RNME) | HERU |
Formula | C12H14N2O6S |
IUPAC InChI Key | BJWSEASFGRQKNH-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C12H14N2O6S/c1-9(15)20-7-6-19-8-14-12(16)10-4-2-3-5-11(10)13-21(14,17)18/h2-5,13H,6-8H2,1H3 |
IUPAC Name | 2-[(2,2,4-trioxo-1H-benzo[d][1,2,6]thiadiazin-3-yl)methoxy]ethyl acetate |
Common Name | 3-[(2-Acetoxyethoxy)methyl]-2,1,3-benzothiadiazin-4(1H)-one2,2-dioxide |
Canonical SMILES (Daylight) | CC(=O)OCCOCN1S(=O)(=O)Nc2ccccc2C1=O |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 303870 |
ChemSpider ID | 432030 |
ChEMBL ID | 15667 |
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 | 1 day, 15:10:43 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted