9,10-Dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-12-carboxamide | C14H16N2O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)5OSC
FormulaC14H16N2O3
IUPAC InChI Key
OASASJFONJEUJL-OLUVUFQESA-N
IUPAC InChI
InChI=1S/C14H16N2O3/c1-14-7-9(8-5-3-4-6-10(8)19-14)11(12(15)17)13(18)16(14)2/h3-6,9,11H,7H2,1-2H3,(H2,15,17)/t9-,11+,14-/m1/s1
IUPAC Name
Common Name9,10-Dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-12-carboxamide
Canonical SMILES (Daylight)
NC(=O)[C@@H]1[C@@H]2C[C@@](N(C1=O)C)(C)Oc1c2cccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335266
ChemSpider ID351022
ChEMBL ID 1968390
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, 3:37:31 (hh:mm:ss)

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