Molecule Type | heteromolecule |
Residue Name (RNME) | 7UJ0 |
Formula | C13H15N3O4 |
IUPAC InChI Key | AUXKUDAILCDENT-ZRDIBKRKSA-N |
IUPAC InChI | InChI=1S/C13H16N3O4/c17-13(11-4-2-1-3-5-11)20-9-8-15-7-6-14-12(15)10-16(18)19/h1-5,10,14H,6-9H2,(H,18,19)/b12-10+ |
IUPAC Name | |
Common Name | 2-[(2E)-2-(Nitromethylene)-1-imidazolidinyl]ethylbenzoate |
Canonical SMILES (Daylight) | O=C(c1ccccc1)OCCN1CCN/C/1=C\[N+](=O)[O-] |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 338926 |
ChemSpider ID | 31119759 |
ChEMBL ID | 2229773 |
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 | 1 day, 5:25:41 (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