C18H24N3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6SY7
FormulaC18H24N3O4
IUPAC InChI Key
PGPAKASWAJKVNO-KRWDZBQOSA-N
IUPAC InChI
InChI=1S/C18H24N3O4/c22-15-8-7-13(11-16(15)23)17(24)12-19-9-4-10-20-18(25)21-14-5-2-1-3-6-14/h1-3,5-8,11,17,22-24H,4,9-10,12,19H2,(H2,20,21,25)/t17-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(Nc1ccccc1)NCCC[NH2]C[C@@H](c1ccc(c(c1)O)O)O
Number of atoms49
Net Charge1
Forcefieldmultiple
Molecule ID2048718
ChEMBL ID 423046
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 (ωB97X/6-31G*) DFT (ωB97X/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 Time2:52:28 (hh:mm:ss)

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