Molecule Type | heteromolecule |
Residue Name (RNME) | 2VDA |
Formula | C16H18NO4 |
IUPAC InChI Key | TUGQKMVKSXYHES-CYBMUJFWSA-N |
IUPAC InChI | InChI=1S/C16H18NO4/c17-13(8-12-6-7-14(18)15(19)9-12)16(20)21-10-11-4-2-1-3-5-11/h1-7,9,13,18-19H,8,10H2,17H3/t13-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C([C@@H](Cc1ccc(c(c1)O)O)[NH3+])OCc1ccccc1 |
Number of atoms | 39 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 873803 |
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 | 21:12:07 (hh:mm:ss) |
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