Molecule Type | sugar |
Residue Name (RNME) | MDGM |
Formula | C14H22NO6 |
IUPAC InChI Key | ONMSQMGVPTYZPO-ZKYQVNSYSA-N |
IUPAC InChI | InChI=1S/C14H23NO6/c1-5-9(6-2)20-14-12(15-8(3)16)10(19-4)7-11(21-14)13(17)18/h7,9-10,12,14H,5-6H2,1-4H3,(H,15,16)(H,17,18)/t10-,12+,14+/m0/s1 |
IUPAC Name | |
Common Name | 3-Pentanyl2-acetamido-2,4-dideoxy-3-O-methyl-alpha-L-threo-hex-4-enopyranosiduronicacid |
Canonical SMILES (Daylight) | CCC(O[C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)OC)C(=[O-])O)CC |
Number of atoms | 43 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 302759 |
ChemSpider ID | 28643303 |
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 | 13:36:06 (hh:mm:ss) |
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