C16H14FN3OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)E827
FormulaC16H14FN3OS
IUPAC InChI Key
CMHPNYIPLWOFGJ-MRXNPFEDSA-N
IUPAC InChI
InChI=1S/C16H14FN3OS/c1-16(6-7-17)12-8-10(13-5-3-11(9-18)19-13)2-4-14(12)20-15(22)21-16/h2-5,8,19H,6-7H2,1H3,(H,20,22)/t16-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
FCC[C@@]1(C)OC(=S)Nc2c1cc(cc2)c1ccc([nH]1)C#N
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID371189
ChEMBL ID 1098267
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 0:16:07 (hh:mm:ss)

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