C21H24N4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5FLJ
FormulaC21H24N4O2S
IUPAC InChI Key
BFZUFBYMQORJHA-IBGZPJMESA-N
IUPAC InChI
InChI=1S/C21H25N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,19,23,26H,10-14,22H2,(H,24,27)/t19-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N(C(=O)CC1=[N]=C(SC1)N)c1ccc(cc1)CCNC[C@H](O)c1ccccc1
Number of atoms52
Net Charge0
Forcefieldmultiple
Molecule ID313645
ChEMBL ID 2095212
Clinial Phase (ChEMBL) 4
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 (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:

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 Time34 days, 22:59:59 (hh:mm:ss)

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