C27H27ClN2O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RI9Z
FormulaC27H27ClN2O3
IUPAC InChI Key
PMIGDMMAHOJUKS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C27H27ClN2O3/c28-23-10-6-21(7-11-23)27(32)22-8-12-25(13-9-22)33-19-26(31)29-24-14-16-30(17-15-24)18-20-4-2-1-3-5-20/h1-13,24H,14-19H2,(H,29,31)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(NC1CCN(CC1)Cc1ccccc1)COc1ccc(cc1)C(=O)c1ccc(cc1)Cl
Number of atoms60
Net Charge0
Forcefieldmultiple
Molecule ID615248
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 Time0:08:08 (hh:mm:ss)

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Calculated Solvation Free Energy

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