C15H11Cl2N5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)L8D6
FormulaC15H11Cl2N5O
IUPAC InChI Key
AJIYSSIKENLAIA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H12Cl2N5O/c16-7-1-2-10(17)8(5-7)13-9(14(18)23)6-12(21-13)11-3-4-20-15(19)22-11/h1-2,4-6,21H,3,19H2,(H2,18,23)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(c(c1)c1[nH]c(cc1C(=O)N)[C]1=CC=[N]=[C](=[N]=1)N)Cl
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID299049
ChEMBL ID 3330122
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 5:41:28 (hh:mm:ss)

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