| Molecule Type | heteromolecule |
| Residue Name (RNME) | 5MFE |
| Formula | C7H9F2NO2 |
| IUPAC InChI Key | CBSRETZPFOBWNG-UCORVYFPSA-N |
| IUPAC InChI | InChI=1S/C7H9F2NO2/c8-6(9)4-1-3(7(11)12)2-5(4)10/h3,5H,1-2,10H2,(H,11,12)/t3-,5-/m0/s1 |
| IUPAC Name | (1S,3S)-3-amino-4-(difluoromethylidene)cyclopentane-1-carboxylic acid |
| Common Name | (1S,3S)-3-amino-4-difluoromethylenecyclopentanecarboxylicacid |
| Canonical SMILES (Daylight) | OC(=O)[C@H]1CC(=C(F)F)[C@H](C1)N |
| Number of atoms | 21 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 51866 |
| ChemSpider ID | 7969781 |
| ChEMBL ID | 146927 |
| 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 | 8:28:42 (hh:mm:ss) |
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