(1R)-2-Phenyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine | C16H15N3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Z4O2
FormulaC16H15N3O
IUPAC InChI Key
GVHZOOKPKNWNPE-CQSZACIVSA-N
IUPAC InChI
InChI=1S/C16H15N3O/c17-14(11-12-7-3-1-4-8-12)16-18-15(19-20-16)13-9-5-2-6-10-13/h1-10,14H,11,17H2/t14-/m1/s1
IUPAC Name
(1R)-2-phenyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine
Common Name(1R)-2-Phenyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine
Canonical SMILES (Daylight)
N[C@@H](C1=[N]=[C](=NO1)c1ccccc1)Cc1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320175
ChemSpider ID1872730
ChEMBL ID 1300590
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) 1000 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 Time10:29:34 (hh:mm:ss)

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