Molecule Type | heteromolecule |
Residue Name (RNME) | HGZ5 |
Formula | C9H12N3O5 |
IUPAC InChI Key | BSENRQWGTVRKPV-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C9H14N3O5/c10-12-8(16)5(7(15)11-9(12)17)3-1-2-4-6(13)14/h5H,1-4H2,10H3,(H,13,14)(H,11,15,17) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [O-]=C(CCCC[C@H]1C(=O)NC(=O)N(C1=[O-])[NH3+])O |
Number of atoms | 29 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 271554 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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 | 2 days, 3:36:15 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted