C27H14N2O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeamino acid
Residue Name (RNME)STNU
FormulaC27H14N2O6
IUPAC InChI Key
LRPANBKKRLAEBC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C27H14N2O6/c1-28-24(32)15-6-2-11-13-4-8-17-23-18(27(35)29(26(17)34)10-19(30)31)9-5-14(21(13)23)12-3-7-16(25(28)33)22(15)20(11)12/h2-9H,10H2,1H3,(H,30,31)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)Cn1c(=O)c2ccc3c4c2c(c1=O)ccc4c1c2c3ccc3c2c(cc1)c(=O)n(c3=O)C
Number of atoms49
Net Charge0
Forcefieldmultiple
Molecule ID26185
Visibility Public
Molecule Tags

Format

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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 Time5 days, 12:15:16 (hh:mm:ss)

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