C27H30NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DIC9
FormulaC27H30NO
IUPAC InChI Key
GSKROMKTIGTBDD-DCFHFQCYSA-N
IUPAC InChI
InChI=1S/C27H30NO/c1-20(27(29)23-12-4-3-5-13-23)28(2)19-18-26-24-14-8-6-10-21(24)16-17-22-11-7-9-15-25(22)26/h3-15,18,20,27-29H,16-17,19H2,1-2H3/t20-,27-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H]([C@@H](c1ccccc1)O)[NH](CC=C1c2ccccc2CCc2c1cccc2)C
Number of atoms59
Net Charge1
Forcefieldmultiple
Molecule ID568864
ChEMBL ID 3989446
Visibility Public
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1H NMR Spectrum

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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
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Current Processing StateCompleted
Total Processing Time4 days, 12:35:54 (hh:mm:ss)

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