C16H18N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FVSK
FormulaC16H18N4O2
IUPAC InChI Key
HUHDUTFZEZMIFZ-PFEVBYDRSA-N
IUPAC InChI
InChI=1S/C16H18N4O2/c1-3-5-9(4-2)20-13-12(14(20)22)18-16(17)11-8-10(21)6-7-15(11,13)19-16/h3-8,11-13,18-19,21H,1-2,17H2/b9-5-/t11-,12-,13-,15-,16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC1=C[C@H]2[C@@]3(C=C1)[C@@H]1[C@H](N[C@@]2(N3)N)C(=O)N1/C(=C\C=C)/C=C
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID458924
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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, 20:08:05 (hh:mm:ss)

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