C11H15NO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)HP96
FormulaC11H15NO2
IUPAC InChI Key
KYDLJSYPTLTQOB-DTORHVGOSA-N
IUPAC InChI
InChI=1S/C11H15NO2/c1-6-4-8-9(5-7(6)2)11(14)12(3)10(8)13/h8-9H,4-5H2,1-3H3/t8-,9+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1N(C)C(=O)[C@@H]2[C@H]1CC(=C(C2)C)C
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID714623
Tautomer Group IDNone
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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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:

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 Time2:41:56 (hh:mm:ss)

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