Molecule Type | heteromolecule |
Residue Name (RNME) | HIMD |
Formula | C14H14F2N2O2 |
IUPAC InChI Key | XDPVWNFOSXBXRS-YDEJPDAXSA-N |
IUPAC InChI | InChI=1S/C14H14F2N2O2/c1-18-11(14(19)20-2)6-8(7-17)13(18)9-4-3-5-10(15)12(9)16/h3-5,8,11,13H,6H2,1-2H3/t8-,11+,13-/m1/s1 |
IUPAC Name | |
Common Name | Methyl4-cyano-5-(2,3-difluorophenyl)-1-methylprolinate |
Canonical SMILES (Daylight) | N#C[C@H]1C[C@H](N([C@H]1c1cccc(c1F)F)C)C(=O)OC |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 274684 |
ChemSpider ID | 24716165 |
ChEMBL ID | 514493 |
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, 3:17:08 (hh:mm:ss) |
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