C16H15NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Q3Y1
FormulaC16H15NO2
IUPAC InChI Key
YIBNGSDHFFELKI-AWEZNQCLSA-N
IUPAC InChI
InChI=1S/C16H15NO2/c1-11-8-12(2-7-16(11)19)9-14(10-17)13-3-5-15(18)6-4-13/h2-8,14,18-19H,9H2,1H3/t14-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#C[C@@H](c1ccc(cc1)O)Cc1ccc(c(c1)C)O
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID274745
ChEMBL ID 450451
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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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, 0:27:13 (hh:mm:ss)

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