Molecule Type | heteromolecule |
Residue Name (RNME) | H7AK |
Formula | C12H13N3O |
IUPAC InChI Key | TVPUSDGUXXMGMH-JXMROGBWSA-N |
IUPAC InChI | InChI=1S/C12H13N3O/c1-15(2)11-5-3-9(4-6-11)7-10(8-13)12(14)16/h3-7H,1-2H3,(H2,14,16)/b10-7+ |
IUPAC Name | 2-cyano-3-(4-dimethylaminophenyl)prop-2-enamide (E)-2-cyano-3-(4-dimethylaminophenyl)prop-2-enamide |
Common Name | (2E)-2-Cyano-3-[4-(dimethylamino)phenyl]acrylamide |
Canonical SMILES (Daylight) | CN(c1ccc(cc1)/C=C(/C(=O)N)\C#N)C |
Number of atoms | 29 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 151344 |
ChemSpider ID | 4642830 |
ChEMBL ID | 1927493 |
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 | 15:43:46 (hh:mm:ss) |
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