Molecule Type | heteromolecule |
Residue Name (RNME) | T3IH |
Formula | C14H12BrN3O5 |
IUPAC InChI Key | XFGQREYQRZZCRB-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H12BrN3O5/c1-16-10(7-15)11(13(20)17(2)14(16)21)12(19)8-3-5-9(6-4-8)18(22)23/h3-6H,7H2,1-2H3 |
IUPAC Name | 6-(bromomethyl)-1,3-dimethyl-5-(4-nitrobenzoyl)pyrimidine-2,4-dione |
Common Name | 6-(Bromomethyl)-1,3-dimethyl-5-(4-nitrobenzoyl)-2,4(1H,3H)-pyrimidinedione |
Canonical SMILES (Daylight) | C(Br)c1c(C(=O)c2ccc(N(=O)=O)cc2)c(=O)n(c(=O)n1C)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 329369 |
ChemSpider ID | 1510357 |
ChEMBL ID | 1587698 |
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 | 2 days, 4:54:33 (hh:mm:ss) |
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