C15H17ClNO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)NYHY
FormulaC15H17ClNO2
IUPAC InChI Key
XUTICBKMFIKTOG-WFASDCNBSA-N
IUPAC InChI
InChI=1S/C15H17ClNO2/c1-15-9-17(2)12(10-6-4-3-5-7-10)8-11(15)13(16)14(18)19-15/h3-7,12,17H,8-9H2,1-2H3/t12-,15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[NH]1C[C@]2(C)OC(=O)C(=C2C[C@H]1c1ccccc1)Cl
Number of atoms36
Net Charge1
Forcefieldmultiple
Molecule ID320153
ChEMBL ID 1299809
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 Time10:32:26 (hh:mm:ss)

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Calculated Solvation Free Energy

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