C20H16N4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HPNC
FormulaC20H16N4O2S
IUPAC InChI Key
AIXDLRYQNFRDNM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H16N4O2S/c25-16(21-13-6-2-1-3-7-13)12-24-15-9-5-4-8-14(15)17-18(24)19(26)23-10-11-27-20(23)22-17/h1-9H,10-12H2,(H,21,25)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(CN1c2ccccc2[C]2=C1C(=O)N1CCSC1=[N]=2)Nc1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727206
ChEMBL ID 1493435
Visibility Public
Molecule Tags

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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 Time4:42:23 (hh:mm:ss)

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