2-(Adamantan-1-yl)-4,5-dichloro-3(2H)-pyridazinone | C14H16Cl2N2O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)XT2R
FormulaC14H16Cl2N2O
IUPAC InChI Key
YQXPNXFPFBBPAM-SXBOEOOGSA-N
IUPAC InChI
InChI=1S/C14H16Cl2N2O/c15-11-7-17-18(13(19)12(11)16)14-4-8-1-9(5-14)3-10(2-8)6-14/h7-10H,1-6H2/t8-,9+,10-,14-
IUPAC Name
2-(1-adamantyl)-4,5-dichloropyridazin-3-one
Common Name2-(Adamantan-1-yl)-4,5-dichloro-3(2H)-pyridazinone
Canonical SMILES (Daylight)
Clc1c(Cl)cnn(c1=O)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID337939
ChemSpider ID508317
ChEMBL ID 2094523
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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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, 1:12:04 (hh:mm:ss)

ATB Pipeline Setting

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