Molecule Type | heteromolecule |
Residue Name (RNME) | GWV4 |
Formula | C16H11N3O2S |
IUPAC InChI Key | OEAUGRNYKUUNTH-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H12N3O2S/c1-21-16(20)15-13(18)14-12(22-15)6-11(8-19-14)10-4-2-9(7-17)3-5-10/h2-6,8,12H,18H2,1H3 |
IUPAC Name | |
Common Name | Methyl3-amino-6-(4-cyanophenyl)thieno[3,2-b]pyridine-2-carboxylate |
Canonical SMILES (Daylight) | COC(=O)c1sc2=CC(=[CH]=[N]=c2c1N)c1ccc(cc1)C#N |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 249471 |
ChemSpider ID | 26376585 |
ChEMBL ID | 1632332 |
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, 16:04:35 (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