3-[(E)-(4,5-Dihydro-1H-imidazol-2-ylhydrazono)methyl]-1,6-dimethyl-2,4-cyclohexadien-1-ol | C12H18N4O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)MK6R
FormulaC12H18N4O
IUPAC InChI Key
KJPWTJKWAKLFDB-WVVOKJQWSA-N
IUPAC InChI
InChI=1S/C12H18N4O/c1-9-3-4-10(7-12(9,2)17)8-15-16-11-13-5-6-14-11/h3-4,7-9,17H,5-6H2,1-2H3,(H2,13,14,16)/b15-8+/t9-,12+/m0/s1
IUPAC Name
Common Name3-[(E)-(4,5-Dihydro-1H-imidazol-2-ylhydrazono)methyl]-1,6-dimethyl-2,4-cyclohexadien-1-ol
Canonical SMILES (Daylight)
C[C@H]1C=CC(=C[C@@]1(C)O)/C=N/NC1=NCCN1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID338083
ChemSpider ID7853024
ChEMBL ID 2106310
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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 Time19:26:08 (hh:mm:ss)

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