Molecule Type | heteromolecule |
Residue Name (RNME) | 34XN |
Formula | C13H18FNO2 |
IUPAC InChI Key | ZKMFTDFVDFOUAR-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H18FNO2/c14-12-4-1-2-5-13(12)17-9-3-6-15-7-10-16-11-8-15/h1-2,4-5H,3,6-11H2 |
IUPAC Name | 4-[3-(2-fluorophenoxy)propyl]morpholine |
Common Name | 4-[3-(2-Fluorophenoxy)propyl]morpholine |
Canonical SMILES (Daylight) | Fc1ccccc1OCCCN1CCOCC1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 324164 |
ChemSpider ID | 1551137 |
ChEMBL ID | 1430434 |
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, 6:04:13 (hh:mm:ss) |
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