C32H56N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)92JC
FormulaC32H56N3O2
IUPAC InChI Key
NJRCEHXAEOOXBA-BULFVYHESA-N
IUPAC InChI
InChI=1S/C32H56N3O2/c1-21(2)7-6-8-22(3)26-9-10-27-25-17-29(34-16-13-23-19-33-20-35-23)32(37)18-24(36)11-15-31(32,5)28(25)12-14-30(26,27)4/h19-22,24-29,36-37H,6-18,34H2,1-5H3,(H,33,35)/t22-,24+,25+,26-,27+,28+,29-,30-,31-,32+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1[nH]c(cn1)CC[NH2][C@H]1[C@@]2(O)C[C@@H](O)CC[C@]2(C)[C@@H]2[C@@H](C1)[C@H]1[C@](C)(CC2)[C@H](CC1)[C@H](C)CCCC(C)C
Number of atoms93
Net Charge1
Forcefieldmultiple
Molecule ID2051357
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time10:00:13 (hh:mm:ss)

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