(1R,6S)-8-Azatricyclo[4.3.3.0~1,6~]dodec-3-ene-8-carboximidamide | C12H19N3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UGQD
FormulaC12H19N3
IUPAC InChI Key
DWEKDWUEQHGZGJ-TXEJJXNPSA-N
IUPAC InChI
InChI=1S/C12H20N3/c13-10(14)15-8-11-4-1-2-5-12(11,9-15)7-3-6-11/h1-2H,3-9,13-14H2/t11-,12+
IUPAC Name
Common Name(1R,6S)-8-Azatricyclo[4.3.3.0~1,6~]dodec-3-ene-8-carboximidamide
Canonical SMILES (Daylight)
[NH2]=C(N)N1C[C@@]23[C@@](C1)(CC=CC2)CCC3
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID298925
ChemSpider ID58112077
ChEMBL ID 3323231
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:

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 Time1 day, 3:26:01 (hh:mm:ss)

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Calculated Solvation Free Energy

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