C17H21N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8TDB
FormulaC17H21N3O3
IUPAC InChI Key
SNFNNNDMRWKDST-KSYCFECVSA-N
IUPAC InChI
InChI=1S/C17H21N3O3/c1-20-7-6-15-12-9-2-3-10(21)13(12)23-14(15)17(18-19-17)5-4-16(15,22)11(20)8-9/h2-3,11,14,18-19,21-22H,4-8H2,1H3/t11-,14-,15+,16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN1CC[C@@]23[C@]4([C@@H]1Cc1c2c(O[C@@H]3C2(CC4)NN2)c(cc1)O)O
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769305
ChEMBL ID 299866
Visibility Public
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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 (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 Time2:28:37 (hh:mm:ss)

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