Molecule Type | heteromolecule |
Residue Name (RNME) | DINZ |
Formula | C16H21F3NO3 |
IUPAC InChI Key | XEBPRAZBOUFZJS-CQSZACIVSA-N |
IUPAC InChI | InChI=1S/C16H21F3NO3/c1-20-7-5-13(6-8-20)23-15(22)14(10-21)11-3-2-4-12(9-11)16(17,18)19/h2-4,9,13-14,20-21H,5-8,10H2,1H3/t14-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H](c1cccc(c1)C(F)(F)F)C(=O)OC1CC[NH](CC1)C |
Number of atoms | 44 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 1748870 |
ChEMBL ID | 2377268 |
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 | 2:56:39 (hh:mm:ss) |
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