Molecule Type | heteromolecule |
Residue Name (RNME) | GDSJ |
Formula | C12H15BrN2O5 |
IUPAC InChI Key | QLTPKNYOJVOSKO-BYMVJSJZSA-N |
IUPAC InChI | InChI=1S/C12H15BrN2O5/c1-12(6-16)8(17)4-9(20-12)15-5-7(2-3-13)10(18)14-11(15)19/h2-3,5,8-9,16-17H,4,6H2,1H3,(H,14,18,19)/b3-2+/t8-,9+,12+/m0/s1 |
IUPAC Name | 5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione |
Common Name | |
Canonical SMILES (Daylight) | C[C@]1(CO)O[C@H](C[C@@H]1O)n1cc(/C=C/Br)c(=O)[nH]c1=O |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 342146 |
ChEMBL ID | 3143608 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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, 13:26:21 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted