3-[(2S)-3-(Dimethylamino)-2-hydroxypropyl]-5,5-dimethyl-2,4-imidazolidinedione | C10H19N3O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)KXFO
FormulaC10H19N3O3
IUPAC InChI Key
QMTVFLPQQFBNTL-ZETCQYMHSA-N
IUPAC InChI
InChI=1S/C10H19N3O3/c1-10(2)8(15)13(9(16)11-10)6-7(14)5-12(3)4/h7,14H,5-6H2,1-4H3,(H,11,16)/t7-/m0/s1
IUPAC Name
3-[(2S)-3-dimethylamino-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione
Common Name3-[(2S)-3-(Dimethylamino)-2-hydroxypropyl]-5,5-dimethyl-2,4-imidazolidinedione
Canonical SMILES (Daylight)
CN(C[C@@H](CN1C(=O)NC(C1=O)(C)C)O)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320398
ChemSpider ID740262
ChEMBL ID 1308167
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 Time5:07:25 (hh:mm:ss)

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