1-Chloro-5-methoxy-7-methyl-7H-pyrido[4,3-c]carbazol-10-ol | C17H13ClN2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)JD28
FormulaC17H13ClN2O2
IUPAC InChI Key
BUJRXUFZTFQRQD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H14ClN2O2/c1-20-12-4-3-9(21)7-11(12)15-13(20)8-14(22-2)10-5-6-19-17(18)16(10)15/h3-4,6-8,21H,5H2,1-2H3
IUPAC Name
Common Name1-Chloro-5-methoxy-7-methyl-7H-pyrido[4,3-c]carbazol-10-ol
Canonical SMILES (Daylight)
COc1c2CC=[N]=C(c2c2c(c1)n(c1ccc(O)cc21)C)Cl
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID304108
ChemSpider ID413925
ChEMBL ID 430334
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 19:58:19 (hh:mm:ss)

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