Molecule Type | heteromolecule |
Residue Name (RNME) | ITWU |
Formula | C12H11N3O2S |
IUPAC InChI Key | VFVOEIVEOZEDSC-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C12H12N3O2S/c1-9-6-7-13-12(14-9)18-8-10-2-4-11(5-3-10)15(16)17/h2-5,7H,6,8H2,1H3 |
IUPAC Name | 4-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine |
Common Name | 4-Methyl-2-[(4-nitrobenzyl)sulfanyl]pyrimidine |
Canonical SMILES (Daylight) | [O-][N+](=O)c1ccc(cc1)CS[C]1=[N]=CC=[C](=[N]=1)C |
Number of atoms | 29 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 148315 |
ChemSpider ID | 2715972 |
ChEMBL ID | 1470809 |
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 | 3 days, 2:00:02 (hh:mm:ss) |
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