Molecule Type | heteromolecule |
Residue Name (RNME) | AR97 |
Formula | C15H18O2 |
IUPAC InChI Key | WSIZFTULXCTIHZ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H18O2/c16-14(3-1-2-11-4-5-11)12-6-7-15-13(10-12)8-9-17-15/h6-7,10-11H,1-5,8-9H2 |
IUPAC Name | 4-cyclopropyl-1-(2,3-dihydro-1-benzofuran-5-yl)butan-1-one |
Common Name | 4-Cyclopropyl-1-(2,3-dihydro-1-benzofuran-5-yl)-1-butanone |
Canonical SMILES (Daylight) | C1C(C1)CCCC(=O)c1ccc2c(c1)CCO2 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 303860 |
ChemSpider ID | 8665049 |
ChEMBL ID | 14576 |
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, 4:20:43 (hh:mm:ss) |
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