Molecule Type | heteromolecule |
Residue Name (RNME) | 8N7Y |
Formula | C13H12N2O6S |
IUPAC InChI Key | CRLFFDJRTHNJJY-CHDNKPGVSA-N |
IUPAC InChI | InChI=1S/C13H13N2O6S/c1-21-13(18)7-3-2-6-8(15-7)11(17)9-12(10(6)16)22(19,20)5-4-14-9/h2-3,6,13-14,18H,4-5H2,1H3/t6?,13-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CO[C@H]([C]1=CC=C2C(=[N]=1)C(=O)C1=C(C2=O)S(=O)(=O)CCN1)O |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 275299 |
ChEMBL ID | 483168 |
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 | 1 day, 23:36:15 (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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