C10H16Cl2N4O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DPX4
FormulaC10H16Cl2N4O3
IUPAC InChI Key
HGOHTDJNKSPIMJ-QMMMGPOBSA-N
IUPAC InChI
InChI=1S/C10H18Cl2N4O3/c11-3-5-13-9(17)8-2-1-6-15(8)10(18)16(14-19)7-4-12/h8,14,19H,1-7H2,(H,13,17)/t8-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C(Cl)CNC(=O)[C@@H]1CCCN1C(=O)N(NO)CCCl
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID304144
ChEMBL ID 21229
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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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) 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 Time1 day, 14:33:15 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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