C16H22N2OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)22CG
FormulaC16H22N2OS
IUPAC InChI Key
FXGUGLGAOFJQEK-NSHDSACASA-N
IUPAC InChI
InChI=1S/C16H22N2OS/c1-4-20-16-12(9-17)11(8-10(2)3)15-13(18-16)6-5-7-14(15)19/h10-11,19H,4-8H2,1-3H3/t11-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCS[C]1=[N]=C2CCCC(=C2[C@H](C=1C#N)CC(C)C)O
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572450
ChEMBL ID 1306693
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 Time1:03:50 (hh:mm:ss)

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