C24H28BrN3O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)3S3Q
FormulaC24H28BrN3O3
IUPAC InChI Key
SNVHKKJKLZKFPP-FPTOWQQXSA-N
IUPAC InChI
InChI=1S/C24H31BrN3O3/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/h4-7,11-12,17,21,23,29H,8-10,13-14,26H2,1-3H3/t17?,21-,23+,24-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN1C=C(CO[C@H](C2=CC(=C[NH2]C2)Br)O)C[C@]2([C@@H]1C[C@H]1CN(c3c1c2ccc3)C)OC
Number of atoms59
Net Charge2
Forcefieldmultiple
Molecule ID701423
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 Time12:59:09 (hh:mm:ss)

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