2,2-Dimethyl-6-nitro-N-(2-propyn-1-yl)-2H-chromene-4-carboxamide | C15H14N2O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)CHA7
FormulaC15H14N2O4
IUPAC InChI Key
NDBWYDCDTHZEGV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H15N2O4/c1-4-7-16-14(18)12-9-15(2,3)21-13-6-5-10(17(19)20)8-11(12)13/h1,5-6,8-9H,7H2,2-3H3,(H,16,18)(H,19,20)
IUPAC Name
Common Name2,2-Dimethyl-6-nitro-N-(2-propyn-1-yl)-2H-chromene-4-carboxamide
Canonical SMILES (Daylight)
C#CCNC(=O)C1=CC(C)(C)Oc2c1cc(cc2)[N+](=O)[O-]
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303820
ChemSpider ID23112920
ChEMBL ID 13722
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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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, 14:20:15 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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