C16H20N6O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)TBXJ
FormulaC16H20N6O
IUPAC InChI Key
NYPVGQATAWNQOF-YPHAAILGSA-N
IUPAC InChI
InChI=1S/C16H21N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-13,18H,3,5,8-9H2,1-2H3/t11-,12?,13+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#CCC(=O)N1CC[C@H]([C@H](C1)N(C1=[N]=[CH]=[N]=C2[C@@H]1C=CN2)C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID496329
ChEMBL ID 221959
Clinial Phase (ChEMBL) 4
PDB hetId MI1
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 Time1 day, 19:01:14 (hh:mm:ss)

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Calculated Solvation Free Energy

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