Acenaphthylene | C12H8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BGLX
FormulaC12H8
IUPAC InChI Key
HXGDTGSAIMULJN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H
IUPAC Name
Acenaphthylene
Common NameAcenaphthylene
Canonical SMILES (Daylight)
c1cc2cccc3c2c(c1)C=C3
Number of atoms20
Net Charge0
Forcefieldmultiple
Molecule ID1777235
ChemSpider ID8807
ChEMBL ID 2132328
Visibility Public
Molecule Tags ATB3.0 validation phenyl Shivakumar et al.

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 Time3:24:03 (hh:mm:ss)

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