C23H18N2O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)K4CT
FormulaC23H18N2O2S
IUPAC InChI Key
SKZQIRLPDWLUKL-OAQYLSRUSA-N
IUPAC InChI
InChI=1S/C23H18N2O2S/c26-20-14-21(28-15-8-2-1-3-9-15)25(20)23(27)24-22-18-12-6-4-10-16(18)17-11-5-7-13-19(17)22/h1-13,21-22H,14H2,(H,24,27)/t21-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1C[C@H](N1C(=O)NC1c2ccccc2c2c1cccc2)Sc1ccccc1
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1960712
ChEMBL ID 3394664
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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Current Processing StateCompleted
Total Processing Time2:00:32 (hh:mm:ss)

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