C17H19N3O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UCNM
FormulaC17H19N3O3
IUPAC InChI Key
SETHJENFFXUZCF-HNNXBMFYSA-N
IUPAC InChI
InChI=1S/C17H19N3O3/c1-12-3-4-14(18-10-12)15-11-20(7-8-23-15)17(22)13-5-6-19(2)16(21)9-13/h3-6,9-10,15H,7-8,11H2,1-2H3/t15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1=CC=[C](=[N]=C1)[C@H]1OCCN(C1)C(=O)c1ccn(c(=O)c1)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1633494
ChEMBL ID 3448987
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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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 Time2:15:22 (hh:mm:ss)

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