C12H16N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PEOI
FormulaC12H16N4O4
IUPAC InChI Key
LRANPBLXTMAYBO-ZOQUXTDFSA-N
IUPAC InChI
InChI=1S/C12H16N4O4/c13-12-14-10-6(11(20)15-12)1-2-16(10)7-3-5(4-17)8(18)9(7)19/h1-2,5,7-9,17-20H,3-4,13H2/t5-,7-,8-,9-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1C[C@H]([C@H]([C@@H]1O)O)n1ccc2=[C](=[N]=[C](=[N]=c12)N)O
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID350904
ChEMBL ID 284966
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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, 8:10:55 (hh:mm:ss)

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