(−)-Riboflavin | C17H20N4O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GNVS
FormulaC17H20N4O6
IUPAC InChI Key
OIOSZTHEOUPEEN-ROXZZAAPSA-N
IUPAC InChI
InChI=1S/C17H21N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,8,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t8?,11-,12+,14-/m0/s1
IUPAC Name
Common Name(−)-Riboflavin
Canonical SMILES (Daylight)
OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=C[C@@H](C)C(=CC2=[N]=C2C(=O)N[C](=[N]=C12)=O)C
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID366356
ChemSpider ID431981
ChEMBL ID 1534
PDB hetId RBF
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time14:58:09 (hh:mm:ss)

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