Molecule Type | heteromolecule |
Residue Name (RNME) | ORA |
Formula | C16H10N2O7S2 |
IUPAC InChI Key | UHWUUNAGMCRDSJ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H18N2O7S2/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11/h1-9,17-25H |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Oc1ccc2c(c1NNc1ccccc1)c(cc(c2)S(O)(O)[O-])S(O)(O)[O-] |
Number of atoms | 37 |
Net Charge | -2 |
Forcefield | multiple |
Molecule ID | 13094 |
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 | 5 days, 18:00:27 (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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