C9H11N5O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GUA
FormulaC9H11N5O4
IUPAC InChI Key
JSMVBVBDWIKJFW-TWOGKDBTSA-N
IUPAC InChI
InChI=1S/C9H11N5O4/c10-9-12-6-4(7(17)13-9)11-2-14(6)8-5(16)3(15)1-18-8/h2-3,5,8,15-16H,1,10H2,(H,13,17)/t3-,5-,8-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H]1CO[C@H]([C@@H]1O)N1C=[N]=C2C1=[N]=C(N)NC2=O
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID104
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 Time1:00:00 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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