Molecule Type | heteromolecule |
Residue Name (RNME) | Q0TE |
Formula | C16H8ClN2O5 |
IUPAC InChI Key | OGRUFOQJVSKQTN-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H9ClN2O5/c17-10-7-11(9-18-8-10)23-16(20)15-6-5-14(24-15)12-3-1-2-4-13(12)19(21)22/h1-9H |
IUPAC Name | (5-chloropyridin-3-yl) 5-(2-nitrophenyl)furan-2-carboxylate |
Common Name | 5-Chloro-3-pyridinyl5-(2-nitrophenyl)-2-furoate |
Canonical SMILES (Daylight) | Clc1cncc(c1)OC(=O)c1ccc(o1)c1ccccc1N(=O)=O |
Number of atoms | 32 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 236801 |
ChemSpider ID | 17332712 |
ChEMBL ID | 402379 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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