C16H24N4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)LWBN
FormulaC16H24N4
IUPAC InChI Key
UZLKRLDYFXMXCY-XMEMTASGSA-N
IUPAC InChI
InChI=1S/C16H24N4/c1-2-12-13(14(17)20-15(18)19-12)16-6-9-3-10(7-16)5-11(4-9)8-16/h9-11H,2-8,17-18H2,1H3/t9-,10+,11-,16-
IUPAC Name
5-(1-adamantyl)-6-ethylpyrimidine-2,4-diamine
Common Name
Canonical SMILES (Daylight)
CCC1=[N]=[C](=[N]=[C](=C1[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)N)N
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769068
ChEMBL ID 289978
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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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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:03:59 (hh:mm:ss)

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