C18H25ClN2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZWE4
FormulaC18H25ClN2O
IUPAC InChI Key
PLDWRAWHAFVXSB-FHLIZLRMSA-N
IUPAC InChI
InChI=1S/C18H25ClN2O/c19-16-6-2-1-5-15(16)17-11-22-18(12-20-17)9-3-4-14(10-18)21-13-7-8-13/h1-2,5-6,13-14,17,20-21H,3-4,7-12H2/t14-,17+,18-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccccc1[C@@H]1CO[C@]2(CN1)CCC[C@H](C2)NC1CC1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID701760
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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:

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Data

Current Processing StateCompleted
Total Processing Time8:59:21 (hh:mm:ss)

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