N-Cyano-N',2,2-trimethyl-6-nitro-2H-chromene-4-carboximidamide | C14H14N4O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)IEJC
FormulaC14H14N4O3
IUPAC InChI Key
JZYGJSLYFOGEKS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H15N4O3/c1-14(2)7-11(13(16-3)17-8-15)10-6-9(18(19)20)4-5-12(10)21-14/h4-7H,1-3H3,(H,16,17)(H,19,20)
IUPAC Name
N-cyano-N',2,2-trimethyl-6-nitrochromene-4-carboximidamide
Common NameN-Cyano-N',2,2-trimethyl-6-nitro-2H-chromene-4-carboximidamide
Canonical SMILES (Daylight)
N#CN/C(=N/C)/C1=CC(C)(C)Oc2c1cc(cc2)[N+](=O)[O-]
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303816
ChemSpider ID14249528
ChEMBL ID 13571
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 Time1 day, 16:00:42 (hh:mm:ss)

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