Molecule Type | heteromolecule |
Residue Name (RNME) | HSYE |
Formula | C18H18NO4 |
IUPAC InChI Key | FMMCKONUOQGALJ-AIEDFZFUSA-N |
IUPAC InChI | InChI=1S/C18H19NO4/c20-16-14-11-6-7-12(9-11)15(14)17(21)19(16)13(18(22)23)8-10-4-2-1-3-5-10/h1-5,11-15H,6-9H2,(H,22,23)/t11-,12+,13-,14-,15+/m0/s1 |
IUPAC Name | |
Common Name | (2S)-2-[(1R,2R,6S,7S)-3,5-Dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-3-phenylpropanoicacid |
Canonical SMILES (Daylight) | OC(=O)[C@@H](N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2CC1)Cc1ccccc1 |
Number of atoms | 41 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 302701 |
ChemSpider ID | 10085588 |
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 | 9:30:12 (hh:mm:ss) |
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