C21H14ClF3N5O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2699
FormulaC21H14ClF3N5O2
IUPAC InChI Key
ZVESANQHUYJWFB-FQEVSTJZSA-N
IUPAC InChI
InChI=1S/C21H15ClF3N5O2/c1-28-11-15(17(27-28)21(23,24)25)19(32)30-9-8-29-18(31)14-6-7-26-10-16(14)20(29,30)12-2-4-13(22)5-3-12/h2-7,10-11H,8-9H2,1H3/t20-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)[C@@]12c3cnccc3C(=O)N2CCN1C(=O)c1cn(nc1C(F)(F)F)C
Number of atoms46
Net Charge-1
Forcefieldmultiple
Molecule ID2028386
ChEMBL ID 3393577
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:38:27 (hh:mm:ss)

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