C28H21NO6P | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ABR3
FormulaC28H21NO6P
IUPAC InChI Key
UXTSQCOOUJTIAC-KRWDZBQOSA-N
IUPAC InChI
InChI=1S/C28H22NO6P/c1-17-20-11-6-5-10-19(20)14-29-15-22-25(26(17)29)27(30)21-12-7-13-23(24(21)28(22)31)35-36(32,33)34-16-18-8-3-2-4-9-18/h2-13,15,17H,14,16H2,1H3,(H,32,33)/t17-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1c2c(cccc2C(=O)c2c1cn1c2[C@@H](C)c2c(C1)cccc2)O[P@@](=O)(OCc1ccccc1)O
Number of atoms57
Net Charge-1
Forcefieldmultiple
Molecule ID568838
ChEMBL ID 2009105
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4 days, 19:26:45 (hh:mm:ss)

Similar compounds (1-1 of 1)

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