Molecule Type | heteromolecule |
Residue Name (RNME) | FUIG |
Formula | C14H15N3OS2 |
IUPAC InChI Key | QQXHSPHUXNQPMV-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H15N3OS2/c1-3-8-17-12(15)11(20-14(17)19)13(18)16-10-6-4-9(2)5-7-10/h3-7H,1,8,15H2,2H3,(H,16,18) |
IUPAC Name | 4-amino-N-(4-methylphenyl)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide |
Common Name | 3-Allyl-4-amino-N-(4-methylphenyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxamide |
Canonical SMILES (Daylight) | Nc1c(C(=O)Nc2ccc(cc2)C)sc(=S)n1CC=C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 323784 |
ChemSpider ID | 658185 |
ChEMBL ID | 1418528 |
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, 11:34:53 (hh:mm:ss) |
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