C18H17BN4O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)517R
FormulaC18H17BN4O3
IUPAC InChI Key
JOYKBHDUWUEPDO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H23BN4O3/c1-25-17-6-7-18(14(8-17)9-21-24)26-12-16-10-20-22-23(16)11-13-2-4-15(19)5-3-13/h2-8,10,16,21-22,24H,9,11-12,19H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Bc1ccc(cc1)CN1[C@H](C=NN1)COc1ccc(OC)cc1CNO
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID611178
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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Dihedrals

Data

Current Processing StateCompleted
Total Processing Time4:39:36 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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