C20H15N5OS2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)86AT
FormulaC20H15N5OS2
IUPAC InChI Key
ZUSYGPSTWQWGNX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H15N5OS2/c1-2-11-24-18(26)13-7-3-5-9-15(13)25-19(24)22-23-20(25)27-12-17-21-14-8-4-6-10-16(14)28-17/h2-10H,1,11-12H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=CCn1c(=O)c2ccccc2n2c1nnc2SCC1=[N]=[C]2=CC=CC=C2S1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727304
ChEMBL ID 1495733
Visibility Public
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Format

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 1:19:06 (hh:mm:ss)

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