Molecule Type | heteromolecule |
Residue Name (RNME) | 7SZV |
Formula | C16H21NO6 |
IUPAC InChI Key | YRMVZODLRVVKOH-ZRQQLDRUSA-N |
IUPAC InChI | InChI=1S/C16H21NO6/c1-16(2,3)23-9-11(15(21)22)17-14(20)7-5-10-4-6-12(18)13(19)8-10/h4-8,11,18-19H,9H2,1-3H3,(H,17,20)(H,21,22)/b7-5+/t11-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(N[C@H](C(=O)O)COC(C)(C)C)/C=C/c1ccc(c(c1)O)O |
Number of atoms | 44 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 367031 |
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 | 14:08:31 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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