C22H20F3N4O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)31Y3
FormulaC22H20F3N4O4S
IUPAC InChI Key
TVWNZIWZKXHHDY-BTYIYWSLSA-N
IUPAC InChI
InChI=1S/C22H22F3N4O4S/c1-21(12-3-5-13(23)6-4-12)16(20(32)33-2)14(27-17(28-21)18-26-7-8-34-18)10-29-11-22(24,25)9-15(29)19(30)31/h3-7,15H,8-11H2,1-2H3,(H,27,28)(H,30,31)/t15-,21-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)C1=C(CN2CC(C[C@H]2C(=[O-])O)(F)F)NC(=N[C@@]1(C)c1ccc(cc1)F)C1=[N]=CCS1
Number of atoms54
Net Charge-1
Forcefieldmultiple
Molecule ID356066
Visibility Public
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Format

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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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Current Processing StateCompleted
Total Processing Time0:18:08 (hh:mm:ss)

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