C21H15N6O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0S3I
FormulaC21H15N6O2S
IUPAC InChI Key
HJQHWMUGLSQIIB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H17N6O2S/c28-20-16-5-1-2-6-17(16)23-18(24-20)13-30-21-26-25-19(14-7-9-22-10-8-14)27(21)12-15-4-3-11-29-15/h2-11,28H,1,12-13H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC1=[N]=[C](=[N]=C2C1=CCC=C2)CSc1nnc(n1Cc1ccco1)c1ccncc1
Number of atoms45
Net Charge-1
Forcefieldmultiple
Molecule ID1937125
ChEMBL ID 1550818
Visibility Public
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Format

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:58:06 (hh:mm:ss)

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