C20H17IN2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BNTR
FormulaC20H17IN2O3
IUPAC InChI Key
VMHQRJMGTHUTTG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H17IN2O3/c1-12(24)23(14-10-8-13(21)9-11-14)18-17(22(2)3)19(25)15-6-4-5-7-16(15)20(18)26/h4-11H,1-3H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Ic1ccc(cc1)N(C1=C(N(C)C)C(=O)c2c(C1=O)cccc2)C(=O)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713908
ChEMBL ID 589967
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 (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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:26:28 (hh:mm:ss)

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