Molecule Type | heteromolecule |
Residue Name (RNME) | GRM6 |
Formula | C16H20N2O2 |
IUPAC InChI Key | YQCVBWWKEILZCJ-SDNWHVSQSA-N |
IUPAC InChI | InChI=1S/C16H20N2O2/c1-3-9-18(10-4-2)15-7-5-13(6-8-15)11-14(12-17)16(19)20/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,20)/b14-11+ |
IUPAC Name | (E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoic acid |
Common Name | |
Canonical SMILES (Daylight) | CCCN(c1ccc(cc1)/C=C(/C(=O)O)\C#N)CCC |
Number of atoms | 40 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1220162 |
ChEMBL ID | 3582408 |
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 | 1:48:37 (hh:mm:ss) |
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