C15H17N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Y8DZ
FormulaC15H17N2O2
IUPAC InChI Key
OESAHUABUCDQJU-CXUHLZMHSA-N
IUPAC InChI
InChI=1S/C15H17N2O2/c1-13-4-6-14(7-5-13)11-19-12-17-8-2-3-15(10-17)9-16-18/h2-10,18H,11-12H2,1H3/b16-9+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O/N=C/c1ccc[n+](c1)COCc1ccc(cc1)C
Number of atoms36
Net Charge1
Forcefieldmultiple
Molecule ID342091
ChEMBL ID 3139708
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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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:

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, 6:56:04 (hh:mm:ss)

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