C18H18N3O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Y9JH
FormulaC18H18N3O3
IUPAC InChI Key
CFZDMDJNWMGWRC-PUODRLBUSA-N
IUPAC InChI
InChI=1S/C18H21N3O3/c1-12(22)16-4-5-17(24-16)13-2-3-15-14(10-13)18(20-11-19-15)21-6-8-23-9-7-21/h2-5,10,12,14,22H,6-9,11H2,1H3/t12-,14?/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@H](c1ccc(o1)C1=C[C@@H]2C(=NCN=C2N2CCOCC2)C=C1)O
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1734402
ChEMBL ID 1704406
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 Time3:04:03 (hh:mm:ss)

Calculated Solvation Free Energy

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