C18H14NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QVHA
FormulaC18H14NO2
IUPAC InChI Key
DUONIUDNLYUNIF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H15NO2/c1-2-4-14-10-19-6-5-13-8-17-18(21-11-20-17)9-15(13)16(19)7-12(14)3-1/h1-4,7-10,12H,5-6,11H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C1=C[C@H]2C(=CN3C(=C2)c2cc4OCOc4cc2CC3)C=C1
Number of atoms35
Net Charge1
Forcefieldmultiple
Molecule ID27486
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 Time3 days, 6:55:16 (hh:mm:ss)

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