C13H23N3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)TTVG
FormulaC13H23N3
IUPAC InChI Key
HPWNBVBAAJYLAT-SAJZGUIJSA-N
IUPAC InChI
InChI=1S/C13H24N3/c1-9-3-12-5-10(2)6-13(12,4-9)8-16(7-12)11(14)15/h9-10H,3-8,14-15H2,1-2H3/t9-,10-,12-,13+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[NH2]=C(N)N1C[C@@]23[C@@](C1)(C[C@H](C2)C)C[C@H](C3)C
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID763300
ChEMBL ID 3323237
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:

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

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time11:09:19 (hh:mm:ss)

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Calculated Solvation Free Energy

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