Molecule Type | heteromolecule |
Residue Name (RNME) | AQ0I |
Formula | C15H14O3 |
IUPAC InChI Key | DELPHQSATGCEPA-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H14O3/c1-2-3-4-5-10-17-13-8-6-12-7-9-15(16)18-14(12)11-13/h1,6-9,11H,3-5,10H2 |
IUPAC Name | |
Common Name | 7-(5-Hexyn-1-yloxy)-2H-chromen-2-one |
Canonical SMILES (Daylight) | C#CCCCCOc1ccc2c(c1)oc(=O)cc2 |
Number of atoms | 32 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 219090 |
ChemSpider ID | 31141394 |
ChEMBL ID | 3121790 |
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 | 1 day, 9:07:49 (hh:mm:ss) |
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