C20H20ClN3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)A56P
FormulaC20H20ClN3O4
IUPAC InChI Key
SJAYKBDANOQLLK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H20ClN3O4/c1-12-17(11-22-20(26)23(2)27)16-10-15(28-3)8-9-18(16)24(12)19(25)13-4-6-14(21)7-5-13/h4-10,27H,11H2,1-3H3,(H,22,26)
IUPAC Name
3-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-1-hydroxy-1-methylurea
Common Name
Canonical SMILES (Daylight)
COc1ccc2c(c1)c(CNC(=O)N(O)C)c(n2C(=O)c1ccc(cc1)Cl)C
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2049253
ChEMBL ID 355423
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

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 (ωB97X/6-31G*) DFT (ωB97X/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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4:04:06 (hh:mm:ss)

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