C23H17NOS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4ZML
FormulaC23H17NOS
IUPAC InChI Key
XJNRIRJZCVCTFI-QHCPKHFHSA-N
IUPAC InChI
InChI=1S/C23H17NOS/c1-14-7-6-8-15(13-14)23-20-21(16-9-2-3-10-17(16)22(20)25)24-18-11-4-5-12-19(18)26-23/h2-13,23,25H,1H3/t23-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1cccc(c1)[C@@H]1SC2=CC=CC=[C]2=[N]=C2C1=C(O)c1c2cccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713914
ChEMBL ID 601406
Visibility Public
Molecule Tags

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1H NMR Spectrum

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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 Time3:26:05 (hh:mm:ss)

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