Molecule Type | sugar |
Residue Name (RNME) | CVTH |
Formula | C12H19Cl3O8 |
IUPAC InChI Key | BAQAVOSOZGMPRM-QBMZZYIRSA-N |
IUPAC InChI | InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1 |
IUPAC Name | (2R,3R,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol |
Common Name | |
Canonical SMILES (Daylight) | ClC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CCl)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)Cl |
Number of atoms | 42 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 444201 |
ChEMBL ID | 3185084 |
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 | 10:51:08 (hh:mm:ss) |
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