Molecule Type | heteromolecule |
Residue Name (RNME) | E07O |
Formula | C14H13N3O |
IUPAC InChI Key | CHKTYKSOGLZPFK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H13N3O/c15-10-13(11-16)9-12-1-3-14(4-2-12)17-5-7-18-8-6-17/h1-4,9H,5-8H2 |
IUPAC Name | 2-[(4-morpholin-4-ylphenyl)methylidene]propanedinitrile |
Common Name | [4-(4-Morpholinyl)benzylidene]malononitrile |
Canonical SMILES (Daylight) | N#CC(=Cc1ccc(cc1)N1CCOCC1)C#N |
Number of atoms | 31 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 177418 |
ChemSpider ID | 284857 |
ChEMBL ID | 420385 |
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 | 8 days, 15:06:21 (hh:mm:ss) |
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