Molecule Type | heteromolecule |
Residue Name (RNME) | 72N2 |
Formula | C15H15FN2O |
IUPAC InChI Key | OJENLMDKYXOLSD-DOMZBBRYSA-N |
IUPAC InChI | InChI=1S/C15H15FN2O/c1-17-6-2-3-14(17)15-9-12-8-10-7-11(16)4-5-13(10)18(15)19-12/h2-7,12,15H,8-9H2,1H3/t12-,15+/m1/s1 |
IUPAC Name | |
Common Name | (9R,11S)-5-Fluoro-11-(1-methyl-1H-pyrrol-2-yl)-12-oxa-1-azatricyclo[7.2.1.0~2,7~]dodeca-2,4,6-triene |
Canonical SMILES (Daylight) | Fc1ccc2c(c1)C[C@H]1ON2[C@@H](C1)c1cccn1C |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 299053 |
ChemSpider ID | 58113359 |
ChEMBL ID | 3330205 |
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, 10:26:14 (hh:mm:ss) |
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