Molecule Type | heteromolecule |
Residue Name (RNME) | 6P05 |
Formula | C14H14BrNO4S |
IUPAC InChI Key | JXLPRCXUTYCISR-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H14BrNO4S/c15-9-6-12-11(20-14(18)21-12)7-10(9)19-13(17)16-8-4-2-1-3-5-8/h6-8H,1-5H2,(H,16,17) |
IUPAC Name | (5-bromo-2-oxo-1,3-benzoxathiol-6-yl) N-cyclohexylcarbamate |
Common Name | 5-Bromo-2-oxo-1,3-benzoxathiol-6-ylcyclohexylcarbamate |
Canonical SMILES (Daylight) | Brc1cc2c(cc1OC(=O)NC1CCCCC1)oc(=O)s2 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 329060 |
ChemSpider ID | 537856 |
ChEMBL ID | 1578850 |
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 | 2 days, 15:19:24 (hh:mm:ss) |
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