C22H18N4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JZIE
FormulaC22H18N4O2S
IUPAC InChI Key
WFJGMEQZJNXEJR-HXUWFJFHSA-N
IUPAC InChI
InChI=1S/C22H18N4O2S/c27-17-7-3-6-15-21(17)20(12-10-23-11-16(12)24-15)18-8-9-19(28-18)29-22-25-13-4-1-2-5-14(13)26-22/h1-2,4-5,8-11,20,23-25H,3,6-7H2/t20-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1CCCC2=C1[C@@H](c1ccc(o1)SC1=[N]=[C]3=CC=CC=C3N1)c1c(N2)c[nH]c1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2028374
ChEMBL ID 3393468
Visibility Public
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1H NMR Spectrum

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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 Time3:40:03 (hh:mm:ss)

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