Molecule Type | heteromolecule |
Residue Name (RNME) | IMRM |
Formula | C19H20BrN2O10S |
IUPAC InChI Key | GEVMYBPXLUPCSS-IPPHREHXSA-N |
IUPAC InChI | InChI=1S/C19H21BrN2O10S/c1-8-11(18(26)27)6-13(31-8)33(29,30)21-7-12-15(23)16(24)14(19(28)32-12)22-17(25)9-3-2-4-10(20)5-9/h2-6,12,14-16,19,21,23-24,28H,7H2,1H3,(H,22,25)(H,26,27)/t12-,14-,15-,16-,19-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Brc1cccc(c1)C(=O)N[C@H]1[C@H](O)O[C@@H]([C@H]([C@@H]1O)O)CN[S+2](=[O-])(=[O-])c1cc(c(o1)C)C(=[O-])O |
Number of atoms | 53 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 569487 |
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 | 0:03:06 (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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