C24H15Cl2N5O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)V5LC
FormulaC24H15Cl2N5O2
IUPAC InChI Key
QMTISGPOXDSPHF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C24H17Cl2N5O2/c25-13-9-15-16-10-14(26)12-20(30-24(33)18-6-2-4-8-28-18)22(16)31-21(15)19(11-13)29-23(32)17-5-1-3-7-27-17/h1-4,7-12,31H,5-6H2,(H,29,32)(H,30,33)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1cc(NC(=O)C2=[N]=CC=CC2)c2c(c1)c1cc(Cl)cc(c1[nH]2)NC(=O)C1=[N]=CC=CC1
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID701559
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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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 Time22:59:09 (hh:mm:ss)

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