C20H20ClF2N5O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4WQQ
FormulaC20H20ClF2N5O3
IUPAC InChI Key
HWQVHHQBRVKEJZ-PYMCNQPYSA-N
IUPAC InChI
InChI=1S/C20H21ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-4,9-10,12,14,25,29H,5-8,11H2,(H,26,30)/t12?,14-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@H]1CCN(C1)C1=[N]=C[C@H](C=C1C1=NNCC1)C(=O)Nc1ccc(cc1)OC(Cl)(F)F
Number of atoms51
Net Charge0
Forcefieldmultiple
Molecule ID1801145
Visibility Public
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1H NMR Spectrum

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QM Processing Stage

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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
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Data

Current Processing StateCompleted
Total Processing Time0:03:59 (hh:mm:ss)

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