Acridine | C13H9N | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_JYZ
FormulaC13H9N
IUPAC InChI Key
SMCVQMFOOBWLMV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H10N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-10H
IUPAC Name
Common NameAcridine
Canonical SMILES (Daylight)
C1=CC2=[N]=c3c(=C[C@@H]2C=C1)cccc3
Number of atoms23
Net Charge0
Forcefieldmultiple
Molecule ID2555
ChemSpider ID8860
ChEMBL ID 39677
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:

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Data

Current Processing StateCompleted
Total Processing Time11:39:19 (hh:mm:ss)

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