Molecule Type | heteromolecule |
Residue Name (RNME) | 9YC1 |
Formula | C13H10BrN3OS2 |
IUPAC InChI Key | LQDMSIRJQBCAGP-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H10BrN3OS2/c1-2-5-17-13-7(6-15)10(16)12(20-13)11(18)8-3-4-9(14)19-8/h2-4,17H,1,5,16H2 |
IUPAC Name | 4-amino-5-(5-bromothiophene-2-carbonyl)-2-(prop-2-enylamino)thiophene-3-carbonitrile |
Common Name | 2-(Allylamino)-4-amino-5-[(5-bromo-2-thienyl)carbonyl]-3-thiophenecarbonitrile |
Canonical SMILES (Daylight) | C=CCNc1sc(c(c1C#N)N)C(=O)c1ccc(s1)Br |
Number of atoms | 30 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 164041 |
ChemSpider ID | 1458976 |
ChEMBL ID | 1327442 |
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 | 15:49:51 (hh:mm:ss) |
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