C12H17N5O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RN1Z
FormulaC12H17N5O
IUPAC InChI Key
MNPSPYWVRAKQIN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H17N5O/c18-12(3-1-2-10-6-13-8-16-10)15-5-4-11-7-14-9-17-11/h6-9,13-14H,1-5H2,(H,15,18)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(NCC[C]1=CNC=[N]=1)CCC[C]1=CNC=[N]=1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303782
ChEMBL ID 416338
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 Time1 day, 8:27:06 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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