C24H28BrN3O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)WSXN
FormulaC24H28BrN3O3
IUPAC InChI Key
VQZGYXGBFYQITA-PFDCRWKKSA-N
IUPAC InChI
InChI=1S/C24H29BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,11,13-14,21,23,29H,8-10,12,26H2,1-3H3/b15-14-/t21-,23+,24-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C1=C(C=C(C[NH2]1)[C@H](O)O/C=C\1/C[C@@]2(OC)[C@@H](N(C1)C)Cc1cn(C)c3cccc2c13)Br
Number of atoms59
Net Charge2
Forcefieldmultiple
Molecule ID701366
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time15:09:08 (hh:mm:ss)

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