Molecule Type | heteromolecule |
Residue Name (RNME) | ZPGY |
Formula | C11H14N4O5 |
IUPAC InChI Key | KSERIACRTZLKJU-SSQAQTMGSA-N |
IUPAC InChI | InChI=1S/C11H14N4O5/c1-10(19)8(17)6(4-16)20-11(10,5-12)15-3-2-7(13)14-9(15)18/h2-3,6,8,16-17,19H,4,13H2,1H3/t6-,8-,10-,11-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@@]([C@]([C@@H]1O)(C)O)(C#N)N1C=CC(=[N]=[C]1=O)N |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 298756 |
ChEMBL ID | 3309899 |
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, 13:46:15 (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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