C21H15ClN3OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9LCX
FormulaC21H15ClN3OS
IUPAC InChI Key
SIPRYXSHZRMPAO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H17ClN3OS/c22-17-8-9-18-19(12-17)27-21(24-18)25(14-16-7-4-10-23-13-16)20(26)11-15-5-2-1-3-6-15/h1-10,12-13,19H,11,14H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
ClC1=C[C@@H]2C(=[N]=C(S2)N(C(=O)Cc2ccccc2)Cc2cccnc2)C=C1
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1713888
ChEMBL ID 590163
Visibility Public
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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 Time2:48:06 (hh:mm:ss)

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