C14H12Cl2N2O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)G1MY
FormulaC14H12Cl2N2O5
IUPAC InChI Key
YQMZBALQWGPGQY-MRVPVSSYSA-N
IUPAC InChI
InChI=1S/C14H12Cl2N2O5/c1-18-12(20)7-4-10(16)9(15)3-6(7)8(13(18)21)5-11(19)17-14(22)23-2/h3-4,8H,5H2,1-2H3,(H,17,19,22)/t8-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)NC(=O)C[C@@H]1c2cc(c(cc2C(=O)N(C1=O)C)Cl)Cl
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID306512
ChEMBL ID 63117
Visibility Public
Molecule Tags

Force Field Parameters

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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Topology History

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) 1000 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 Time1 day, 22:38:17 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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