2,5,6-Trichloro-1-(5-deoxy-beta-D-ribofuranosyl)-1H-indole-3-carbaldehyde | C14H12Cl3NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XAGP
FormulaC14H12Cl3NO4
IUPAC InChI Key
JYOGKBXESSHWFA-YKURBOOJSA-N
IUPAC InChI
InChI=1S/C14H12Cl3NO4/c1-5-11(20)12(21)14(22-5)18-10-3-9(16)8(15)2-6(10)7(4-19)13(18)17/h2-5,11-12,14,20-21H,1H3/t5-,11-,12-,14-/m1/s1
IUPAC Name
2,5,6-trichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbaldehyde
Common Name2,5,6-Trichloro-1-(5-deoxy-beta-D-ribofuranosyl)-1H-indole-3-carbaldehyde
Canonical SMILES (Daylight)
O=Cc1c(Cl)n(c2c1cc(Cl)c(c2)Cl)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)C
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID275440
ChemSpider ID9580769
ChEMBL ID 474697
Visibility Public
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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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Data

Current Processing StateCompleted
Total Processing Time1 day, 16:16:26 (hh:mm:ss)

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