C23H15ClN4O2S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XNR1
FormulaC23H15ClN4O2S2
IUPAC InChI Key
LGMFTNMCSDUPMN-QHCPKHFHSA-N
IUPAC InChI
InChI=1S/C23H15ClN4O2S2/c24-15-5-3-14(4-6-15)23-17-12-25-8-7-16(17)21(29)27(23)9-10-28(23)22(30)18-13-32-20(26-18)19-2-1-11-31-19/h1-8,11-13H,9-10H2/t23-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)[C@@]12N(CCN2C(=O)[C]2=CSC(=[N]=2)c2cccs2)C(=O)C2=CC=[N]=[CH]=C12
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2028383
ChEMBL ID 3393572
Visibility Public
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NMR Parameters

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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Current Processing StateCompleted
Total Processing Time3:32:25 (hh:mm:ss)

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