C13H10Cl4O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HN9D
FormulaC13H10Cl4O5
IUPAC InChI Key
KZGXFCQLGDUHPD-YFKPBYRVSA-N
IUPAC InChI
InChI=1S/C13H10Cl4O5/c14-8-6(12(18)19)7(9(15)11(17)10(8)16)13(20)22-4-5-2-1-3-21-5/h5H,1-4H2,(H,18,19)/t5-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(c1c(Cl)c(Cl)c(c(c1C(=O)O)Cl)Cl)OC[C@@H]1CCCO1
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID214706
ChEMBL ID 1870257
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:

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 Time34 days, 22:59:59 (hh:mm:ss)

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