Methyl(6-chloro-2H-beta-carbolin-8-yl)carbamate | C13H10ClN3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IDZ7
FormulaC13H10ClN3O2
IUPAC InChI Key
LFBLKVVIHWLWAY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H11ClN3O2/c1-19-13(18)17-10-5-7(14)4-9-8-2-3-15-6-11(8)16-12(9)10/h2-5,15H,6H2,1H3,(H,17,18)
IUPAC Name
Common NameMethyl(6-chloro-2H-beta-carbolin-8-yl)carbamate
Canonical SMILES (Daylight)
COC(=O)Nc1cc(Cl)cc2=C3[C](=[N]=c12)=CNC=C3
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID141035
ChemSpider ID23170140
ChEMBL ID 312698
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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:

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Data

Current Processing StateCompleted
Total Processing Time4 days, 18:56:19 (hh:mm:ss)

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