Molecule Type | heteromolecule |
Residue Name (RNME) | Q1D0 |
Formula | C11H15N3O6 |
IUPAC InChI Key | USXFFWWXDALXRH-DJLDLDEBSA-N |
IUPAC InChI | InChI=1S/C11H15N3O6/c1-5(16)12-6-3-14(11(19)13-10(6)18)9-2-7(17)8(4-15)20-9/h3,7-9,15,17H,2,4H2,1H3,(H,12,16)(H,13,18,19)/t7-,8+,9+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@H](C[C@@H]1O)n1cc(NC(=O)C)c(=O)[nH]c1=O |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 342129 |
ChEMBL ID | 3143487 |
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, 7:56:03 (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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