C34H42N2O4S2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)NBA7
FormulaC34H42N2O4S2
IUPAC InChI Key
SGEXPIXTQPGUJM-WMPKNSHKSA-N
IUPAC InChI
InChI=1S/C34H42N2O4S2/c1-5-19(6-2)17-35-31(37)23-15-22(26-12-10-14-42-26)30-28-24(32(38)36(34(30)40)18-20(7-3)8-4)16-21(25-11-9-13-41-25)29(27(23)28)33(35)39/h15-16,19-20,25-26H,5-14,17-18H2,1-4H3/t25-,26+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC(Cn1c(=O)c2cc([C@H]3CCCS3)c3c4c2c(c1=O)c(cc4c(=O)n(c3=O)CC(CC)CC)[C@@H]1CCCS1)CC
Number of atoms84
Net Charge0
Forcefieldmultiple
Molecule ID699063
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 Time16:59:09 (hh:mm:ss)

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