C18H20ClN4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7ULL
FormulaC18H20ClN4O2
IUPAC InChI Key
ASVDVXCDJNCNQR-MOSHPQCFSA-N
IUPAC InChI
InChI=1S/C18H20ClN4O2/c19-18-7-2-1-5-16(18)14-21-8-10-22(11-9-21)20-13-15-4-3-6-17(12-15)23(24)25/h1-7,12-13,21H,8-11,14H2/b20-13-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccccc1C[NH]1CCN(CC1)/N=C\c1cccc(c1)N(=O)=O
Number of atoms45
Net Charge1
Forcefieldmultiple
Molecule ID1825950
ChEMBL ID 3301747
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time2:12:55 (hh:mm:ss)

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