Molecule Type | heteromolecule |
Residue Name (RNME) | 2N6P |
Formula | C10H13N3O5 |
IUPAC InChI Key | LPJDATSEVGDCFL-DSYKOEDSSA-N |
IUPAC InChI | InChI=1S/C10H14N3O5/c1-4-3-13(10(17)12-8(4)14)6-2-5(11)7(18-6)9(15)16/h3,5-7H,2H2,1,11H3,(H,15,16)(H,12,14,17)/t5-,6+,7-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [NH3][C@@H]1C[C@H](O[C@H]1C(=O)O)n1cc(C)c(=O)[nH]c1=O |
Number of atoms | 31 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 194897 |
ChEMBL ID | 1969969 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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