(5Z)-5-(4-Hydroxybenzylidene)-2-(4-morpholinyl)-1,5-dihydro-4H-imidazol-4-one | C14H15N3O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)AQ2G
FormulaC14H15N3O3
IUPAC InChI Key
XOKCBDXPDIPRRU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H15N3O3/c18-11-3-1-10(2-4-11)9-12-13(19)16-14(15-12)17-5-7-20-8-6-17/h1-4,9,18H,5-8H2,(H,16,19)
IUPAC Name
Common Name(5Z)-5-(4-Hydroxybenzylidene)-2-(4-morpholinyl)-1,5-dihydro-4H-imidazol-4-one
Canonical SMILES (Daylight)
O=C1NC(=[N]/[C]/1=C\c1ccc(cc1)O)N1CCOCC1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335602
ChemSpider ID1034727
ChEMBL ID 1977851
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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:

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

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 12:12:04 (hh:mm:ss)

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Calculated Solvation Free Energy

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