C39H46NOS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SZDD
FormulaC39H46NOS
IUPAC InChI Key
NAGUAGYUBJDEJJ-CXOVVTMMSA-N
IUPAC InChI
InChI=1S/C39H47NOS/c1-4-7-9-21-15-16-39(17-21)18-29-35-32-27(19-40-29)24(10-8-5-2)25-14-13-23-22(6-3)11-12-26-30(23)31(25)36(32)33(37(26)41)28-20-42-38(39)34(28)35/h18,20-23,36,40-41H,4-17,19H2,1-3H3/t21-,22+,23-,36?,39-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCC1=C2CNC3=C[C+]4(c5c6C3=C2[C@@H]2C3=C1CC[C@H]1C3=C(CC[C@@H]1CC)C(=C2c6cs5)O)CC[C@H](C4)CCCC
Number of atoms88
Net Charge-1
Forcefieldmultiple
Molecule ID719172
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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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 Time0:09:31 (hh:mm:ss)

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