Molecule Type | heteromolecule |
Residue Name (RNME) | DQEE |
Formula | C13H12Br2N2O5S |
IUPAC InChI Key | YFJVHSAGAFZFQS-QXFUBDJGSA-N |
IUPAC InChI | InChI=1S/C13H12Br2N2O5S/c14-6-1-9(15)23-11(6)5-3-17(13(21)16-12(5)20)10-2-7(19)8(4-18)22-10/h1,3,7-8,10,18-19H,2,4H2,(H,16,20,21)/t7-,8+,10+/m0/s1 |
IUPAC Name | 5-(3,5-dibromothiophen-2-yl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)c1sc(cc1Br)Br |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 342124 |
ChEMBL ID | 3143224 |
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, 20:56:05 (hh:mm:ss) |
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