C14H9Cl2N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)46SI
FormulaC14H9Cl2N3O2
IUPAC InChI Key
JZCMTMYJNLUOOH-VXLYETTFSA-N
IUPAC InChI
InChI=1S/C14H10Cl2N3O2/c1-6-17-11-12(18-6)14(21)10(9(16)13(11)20)19-8-4-2-3-7(15)5-8/h2-5,12,18,20H,1H3/b19-10+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1cccc(c1)/N=C/1\C(=C(O)[C]2=C(C1=O)NC(=[N]=2)C)Cl
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID158435
ChEMBL ID 118881
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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:

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 Time1 day, 23:34:18 (hh:mm:ss)

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