C17H17ClN2O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)8SNH
FormulaC17H17ClN2O3
IUPAC InChI Key
PFEIPBINRXYGDT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H17ClN2O3/c18-14-3-1-12(2-4-14)17(22)15-9-13(10-19-15)16(21)11-20-5-7-23-8-6-20/h1-4,9-10,19H,5-8,11H2
IUPAC Name
1-[5-(4-chlorobenzoyl)-1H-pyrrol-3-yl]-2-morpholin-4-ylethanone
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)C(=O)c1[nH]cc(c1)C(=O)CN1CCOCC1
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1164126
ChEMBL ID 40869
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:09:02 (hh:mm:ss)

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