Molecule Type | heteromolecule |
Residue Name (RNME) | 4IX7 |
Formula | C16H12N2O3S2 |
IUPAC InChI Key | DDRYQSIZMLQTKY-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H12N2O3S2/c19-15(12-5-4-9-17-11-12)18-16-14(8-10-22-16)23(20,21)13-6-2-1-3-7-13/h1-11H,(H,18,19) |
IUPAC Name | N-(3-phenylsulfonylthiophen-2-yl)pyridine-3-carboxamide |
Common Name | N-[3-(Phenylsulfonyl)-2-thienyl]nicotinamide |
Canonical SMILES (Daylight) | O=C(C1=CC=[CH]=[N]=C1)Nc1sccc1S(=O)(=O)c1ccccc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335263 |
ChemSpider ID | 348924 |
ChEMBL ID | 1968338 |
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 | 2 days, 2:55:46 (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