Molecule Type | heteromolecule |
Residue Name (RNME) | NW3V |
Formula | C17H15NOS |
IUPAC InChI Key | AINFAFQBIKAVTG-RHSMWYFYSA-N |
IUPAC InChI | InChI=1S/C17H15NOS/c19-16-11-10-14-17(12-6-2-1-3-7-12)20-15-9-5-4-8-13(15)18(14)16/h1-9,14,17H,10-11H2/t14-,17-/m1/s1 |
IUPAC Name | (3aR,4R)-4-phenyl-2,3,3a,4-tetrahydropyrrolo[5,1-c][1,4]benzothiazin-1-one |
Common Name | (3aR,4R)-4-Phenyl-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzothiazin-1-one |
Canonical SMILES (Daylight) | C1C[C@H]2N(C1=O)c1ccccc1S[C@@H]2c1ccccc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 304156 |
ChemSpider ID | 8906868 |
ChEMBL ID | 21906 |
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, 15:53:12 (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