Molecule Type | heteromolecule |
Residue Name (RNME) | MH5L |
Formula | C21H27FNO3 |
IUPAC InChI Key | ZOFBUHHWTMYBSA-NSCUHMNNSA-N |
IUPAC InChI | InChI=1S/C21H27FNO3/c1-23-20-8-4-18(5-9-20)2-3-19-6-10-21(11-7-19)26-17-16-25-15-14-24-13-12-22/h2-11H,12-17,23H2,1H3/b3-2+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | FCCOCCOCCOc1ccc(cc1)/C=C/c1ccc(cc1)[NH2]C |
Number of atoms | 53 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 606357 |
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 | 4:03:06 (hh:mm:ss) |
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