C28H34O15 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)PVRJ
FormulaC28H34O15
IUPAC InChI Key
QUQPHWDTPGMPEX-QJBIFVCTSA-N
IUPAC InChI
InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
IUPAC Name
(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychroman-4-one
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O
Number of atoms77
Net Charge0
Forcefieldmultiple
Molecule ID569033
ChEMBL ID 449317
Clinial Phase (ChEMBL) 3
Visibility Public
Molecule Tags

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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 Time34 days, 22:59:59 (hh:mm:ss)

Other conformers for this molecule (1-6 of 6)

Compare All Topologies (7)RMSD Matrix (7)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
508930 C28H34O15 (2S)-5-hydroxy-2-(3- ... 77 0 ATB -56.361 Compare with
612681 C28H34O15 (2S)-5-hydroxy-2-(3- ... 77 0 ATB N/A Compare with
673850 C28H34O15 (2S)-5-hydroxy-2-(3- ... 77 0 ATB N/A Compare with
361711 C28H34O15 (2S)-5-hydroxy-2-(3- ... 77 0 ATB 9.590 Compare with
514443 C28H34O15 (2S)-5-hydroxy-2-(3- ... 77 0 ATB -57.727 Compare with
664716 C28H34O15 (2S)-5-hydroxy-2-(3- ... 77 0 ATB N/A Compare with
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Similar compounds (1-9 of 9)

Molid  Formula  Iupac  Atoms  Charge  Curation 
673850 C28H34O15 (2S)-5-hydroxy-2-(3- ... 77 0 ATB
612681 C28H34O15 (2S)-5-hydroxy-2-(3- ... 77 0 ATB
508930 C28H34O15 (2S)-5-hydroxy-2-(3- ... 77 0 ATB
361711 C28H34O15 (2S)-5-hydroxy-2-(3- ... 77 0 ATB
664716 C28H34O15 (2S)-5-hydroxy-2-(3- ... 77 0 ATB
514443 C28H34O15 (2S)-5-hydroxy-2-(3- ... 77 0 ATB
551674 C28O15 (2S)-5-hydroxy-2-(3- ... 43 1 Error
564766 C28H34O15 (2S)-5-hydroxy-2-(3- ... 77 0 Error
461261 C28H26O15 (2S)-5-hydroxy-2-(3- ... 69 -8 Error
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