C18H13ClNO5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CDQ
FormulaC18H13ClNO5
IUPAC InChI Key
KBLBOZBAVQRJSU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H14ClNO5/c19-12-2-3-13-11(7-12)8-15(21)20(13)9-10-1-4-14-17(16(10)18(22)23)25-6-5-24-14/h1-4,7H,5-6,8-9H2,(H,22,23)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc2c(c1)CC(=O)N2Cc1ccc2c(c1C(=[O-])O)OCCO2
Number of atoms38
Net Charge-1
Forcefieldmultiple
Molecule ID15019
PDB hetId CDQ
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
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Data

Current Processing StateCompleted
Total Processing Time2 days, 15:39:04 (hh:mm:ss)

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