Molecule Type | heteromolecule |
Residue Name (RNME) | H5S6 |
Formula | C12H13NO19S3 |
IUPAC InChI Key | NCJYAHAHAKJGBS-SCTQUJCESA-N |
IUPAC InChI | InChI=1S/C12H21NO19S3/c14-3-1-4(10(16)17)30-12(8(3)32-35(25,26)27)31-9-5(2-28-34(22,23)24)29-11(18)6(7(9)15)13-33(19,20)21/h1,3,5-9,11-15,18-21H,2H2,(H,16,17)(H,22,23,24)(H,25,26,27)/t3?,5-,6-,7-,8+,9-,11+,12+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@H]([C@@H]([C@H]1NS(O)(O)[O-])O)O[C@@H]1OC(=C[C@H]([C@@H]1O[S@@](=O)(=[O-])O)O)C(=O)[O-] |
Number of atoms | 48 |
Net Charge | -4 |
Forcefield | multiple |
Molecule ID | 458751 |
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, 3:45:08 (hh:mm:ss) |
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