Molecule Type | heteromolecule |
Residue Name (RNME) | S6K3 |
Formula | C17H13BrN2O2 |
IUPAC InChI Key | LQZKEZYPIVMPOQ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H13BrN2O2/c18-14-11-20(17(22)19-16(14)21)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,15H,(H,19,21,22) |
IUPAC Name | 5-bromo-1-[di(phenyl)methyl]pyrimidine-2,4-dione |
Common Name | 5-Bromo-1-(diphenylmethyl)-2,4(1H,3H)-pyrimidinedione |
Canonical SMILES (Daylight) | Brc1cn(c(=O)[nH]c1=O)C(c1ccccc1)c1ccccc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 323623 |
ChemSpider ID | 3253668 |
ChEMBL ID | 1414402 |
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, 21:56:02 (hh:mm:ss) |
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