Molecule Type | heteromolecule |
Residue Name (RNME) | 6XZZ |
Formula | C17H14O3S |
IUPAC InChI Key | UUQMMJMDAHVZLU-WYMLVPIESA-N |
IUPAC InChI | InChI=1S/C17H14O3S/c18-17-14(12-13-6-2-1-3-7-13)10-11-21(19,20)16-9-5-4-8-15(16)17/h1-9,12H,10-11H2/b14-12+ |
IUPAC Name | (4E)-1,1-dioxo-4-(phenylmethylidene)-2,3-dihydrobenzo[b]thiepin-5-one 1,1-dioxo-4-(phenylmethylidene)-2,3-dihydrobenzo[b]thiepin-5-one |
Common Name | (4E)-4-Benzylidene-3,4-dihydro-1-benzothiepin-5(2H)-one1,1-dioxide |
Canonical SMILES (Daylight) | O=C1/C(=C/c2ccccc2)/CCS(=O)(=O)c2c1cccc2 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 337936 |
ChemSpider ID | 4584810 |
ChEMBL ID | 2094520 |
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, 8:26:15 (hh:mm:ss) |
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