C4H9N2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)CJP2
FormulaC4H9N2S
IUPAC InChI Key
LZRAUDQSYNKCDM-SCSAIBSYSA-N
IUPAC InChI
InChI=1S/C4H9N2S/c1-6-3-2-5-4(6)7/h2-4,7H,5H2,1H3/t4-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN1C=C[NH2][C@H]1S
Number of atoms16
Net Charge1
Forcefieldmultiple
Molecule ID1640283
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.

Angles
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Data

Current Processing StateCompleted
Total Processing Time0:32:18 (hh:mm:ss)

Calculated Solvation Free Energy

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