Molecule Type | heteromolecule |
Residue Name (RNME) | BLG4 |
Formula | C12H13NO5 |
IUPAC InChI Key | HTRLGQVZCDCTDC-MZTFZBDOSA-N |
IUPAC InChI | InChI=1S/C12H13NO5/c1-7(12(17)18)13-11(16)5-3-8-2-4-9(14)10(15)6-8/h2-7,14-15H,1H3,(H,13,16)(H,17,18)/b5-3+/t7-/m0/s1 |
IUPAC Name | (2S)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propanoic acid |
Common Name | |
Canonical SMILES (Daylight) | O=C(N[C@H](C(=O)O)C)/C=C/c1ccc(c(c1)O)O |
Number of atoms | 31 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 367030 |
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 | 3 days, 6:18:04 (hh:mm:ss) |
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