(4S)-4-Isopropyl-2-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazole | C13H17NO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)0DN1
FormulaC13H17NO2
IUPAC InChI Key
JNBQJAWZIPMTSN-GFCCVEGCSA-N
IUPAC InChI
InChI=1S/C13H17NO2/c1-9(2)12-8-16-13(14-12)10-4-6-11(15-3)7-5-10/h4-7,9,12H,8H2,1-3H3/t12-/m1/s1
IUPAC Name
Common Name(4S)-4-Isopropyl-2-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazole
Canonical SMILES (Daylight)
COc1ccc(cc1)C1=N[C@H](CO1)C(C)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID248703
ChemSpider ID26373384
ChEMBL ID 1601137
Visibility Public
Molecule Tags

Force Field Parameters

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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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) >500 500 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time16:25:51 (hh:mm:ss)

ATB Pipeline Setting

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