Molecule Type | heteromolecule |
Residue Name (RNME) | VII4 |
Formula | C16H12N2O4S |
IUPAC InChI Key | NMFDPPAYWSPLCA-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H12N2O4S/c1-22-11-4-5-13(19)12(7-11)15(20)10-8-17-18(9-10)16(21)14-3-2-6-23-14/h2-9,19H,1H3 |
IUPAC Name | (2-hydroxy-5-methoxyphenyl)-[1-(thiophene-2-carbonyl)pyrazol-4-yl]methanone |
Common Name | [4-(2-Hydroxy-5-methoxybenzoyl)-1H-pyrazol-1-yl](2-thienyl)methanone |
Canonical SMILES (Daylight) | COc1ccc(c(c1)C(=O)c1cnn(c1)C(=O)c1cccs1)O |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 337963 |
ChemSpider ID | 3975526 |
ChEMBL ID | 2097861 |
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, 11:26:29 (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