C18H19N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WDP7
FormulaC18H19N3O3
IUPAC InChI Key
FXXHEQMVWSTAOF-HNNXBMFYSA-N
IUPAC InChI
InChI=1S/C18H19N3O3/c1-13(22)20-14-6-8-16(9-7-14)24-11-15(23)10-21-12-19-17-4-2-3-5-18(17)21/h2-9,12,15,23H,10-11H2,1H3,(H,20,22)/t15-/m0/s1
IUPAC Name
N-[4-[(2S)-3-(benzimidazol-1-yl)-2-hydroxypropoxy]phenyl]acetamide
Common Name
Canonical SMILES (Daylight)
O[C@@H](CN1C=[N]=[C]2=CC=CC=C12)COc1ccc(cc1)NC(=O)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1735871
ChEMBL ID 1742034
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time2:15:21 (hh:mm:ss)

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