C24H63N13 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)OR03
FormulaC24H63N13
IUPAC InChI Key
WJNSGRVBTZNVQG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C24H63N13/c25-1-7-31-9-18-36(19-12-33-11-17-34(13-3-27)14-4-28)22-24-37(20-10-32-8-2-26)23-21-35(15-5-29)16-6-30/h31-33H,1-30H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCCNCCN(CCN(CCN(CCN)CCN)CCNCCN)CCNCCN(CCN)CCN
Number of atoms100
Net Charge0
Forcefieldmultiple
Molecule ID719407
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 Time0:12:36 (hh:mm:ss)

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Calculated Solvation Free Energy

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