1,3-Diamino-5-hydroxy-9H-xanthene-2-carbonitrile | C14H11N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)H3T4
FormulaC14H11N3O2
IUPAC InChI Key
ITCXHEDTAXMJFK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H11N3O2/c15-6-9-10(16)5-12-8(13(9)17)4-7-2-1-3-11(18)14(7)19-12/h1-3,5,18H,4,16-17H2
IUPAC Name
Common Name1,3-Diamino-5-hydroxy-9H-xanthene-2-carbonitrile
Canonical SMILES (Daylight)
N#Cc1c(N)cc2c(c1N)Cc1c(O2)c(O)ccc1
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID175644
ChemSpider ID58953152
ChEMBL ID 3706771
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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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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time13 days, 20:18:29 (hh:mm:ss)

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