C20H12ClN3O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UDS7
FormulaC20H12ClN3O2S
IUPAC InChI Key
SKLITWCWYKTHGH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H12ClN3O2S/c21-14-7-5-12(6-8-14)9-18-23-24-11-16(22-20(24)27-18)15-10-13-3-1-2-4-17(13)26-19(15)25/h1-8,10-11H,9H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)Cc1nn2c(=[N]=[C](=C2)c2cc3ccccc3oc2=O)s1
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID763305
Tautomer Group IDNone
ChEMBL ID 3323567
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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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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time12:29:53 (hh:mm:ss)

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