Molecule Type | heteromolecule |
Residue Name (RNME) | ZKLH |
Formula | C11H17NO6 |
IUPAC InChI Key | QWEIYNCSFWAONZ-JVUFJMBOSA-N |
IUPAC InChI | InChI=1S/C11H17NO6/c1-5(2)17-11-9(12-6(3)13)7(14)4-8(18-11)10(15)16/h4-5,7,9,11,14H,1-3H3,(H,12,13)(H,15,16)/t7-,9+,11+/m0/s1 |
IUPAC Name | (4S,5R,6R)-5-acetamido-4-hydroxy-6-propan-2-yloxy-5,6-dihydro-4H-pyran-2-carboxylic acid |
Common Name | Isopropyl2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enopyranosiduronicacid |
Canonical SMILES (Daylight) | OC(=O)C1=C[C@@H]([C@H]([C@@H](O1)OC(C)C)NC(=O)C)O |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 306479 |
ChemSpider ID | 8282127 |
ChEMBL ID | 63465 |
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 | 1 day, 7:56:52 (hh:mm:ss) |
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