Lysergicaciddiethylamide | C20H26N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9SD0
FormulaC20H26N3O
IUPAC InChI Key
CSDCWBQQJFUEEO-RDTXWAMCSA-N
IUPAC InChI
InChI=1S/C20H26N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21-22H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1
IUPAC Name
Common NameLysergicaciddiethylamide
Canonical SMILES (Daylight)
CCN(C(=O)[C@H]1C[NH](C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)CC
Number of atoms50
Net Charge1
Forcefieldmultiple
Molecule ID2051291
ChemSpider ID5558
ChEMBL ID 263881
Clinial Phase (ChEMBL) 2
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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Data

Current Processing StateCompleted
Total Processing Time3:10:04 (hh:mm:ss)

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