C12H15ClN4O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)TBMQ
FormulaC12H15ClN4O3
IUPAC InChI Key
PZDRJSZTIYNYJZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H15ClN4O3/c1-16(2)11(18)9-3-5-10(6-4-9)14-12(19)17(15-20)8-7-13/h3-6H,7-8H2,1-2H3,(H,14,19)
IUPAC Name
4-[(2-chloroethyl-nitrosocarbamoyl)amino]-N,N-dimethylbenzamide
Common Name
Canonical SMILES (Daylight)
ClCCN(C(=O)Nc1ccc(cc1)C(=O)N(C)C)N=O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303791
ChEMBL ID 273416
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, 10:47:14 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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