Molecule Type | heteromolecule |
Residue Name (RNME) | LBXQ |
Formula | C10H10N2O5 |
IUPAC InChI Key | ZKLDFPDFWGTLDJ-IZZDOVSWSA-N |
IUPAC InChI | InChI=1S/C10H10N2O5/c13-7-4-5-2-1-3-6(11-15)8(5)9(10(7)14)12(16)17/h4,13-15H,1-3H2/b11-6+ |
IUPAC Name | |
Common Name | (8E)-8-(Hydroxyimino)-1-nitro-5,6,7,8-tetrahydro-2,3-naphthalenediol |
Canonical SMILES (Daylight) | O/N=C/1\CCCc2c1c([N+](=O)[O-])c(c(c2)O)O |
Number of atoms | 27 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 115617 |
ChemSpider ID | 23263338 |
ChEMBL ID | 177270 |
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 | 17:32:54 (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