C43H23NOS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)04KU
FormulaC43H23NOS
IUPAC InChI Key
VTBYDLQZUAHHAM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C43H23NOS/c1-2-3-8-24-26-17-25-22-9-4-5-10-23(22)41(45)27-16-20-13-12-19-15-21-14-18-7-6-11-28-29(18)35-32(21)36-30(19)31(20)37(33(25)27)34(26)38(36)39-40(35)43(44-28)46-42(24)39/h4-7,9-17,45H,2-3,8H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCc1c2cc3c4c5c2c2c6c1sc1c6c6c7c2c2c5c(cc4c(c4c3cccc4)O)ccc2cc7cc2c6c(n1)ccc2
Number of atoms69
Net Charge0
Forcefieldmultiple
Molecule ID2052165
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time0:05:11 (hh:mm:ss)

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