C18H21N5O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GCPP
FormulaC18H21N5O3S
IUPAC InChI Key
VCEFPVXMTJWFCU-CVRLYYSRSA-N
IUPAC InChI
InChI=1S/C18H23N5O3S/c19-18(20)22-9-7-16(24)23-13-5-1-2-6-14(13)27-15(10-17(25)26)12-4-3-8-21-11-12/h1-6,8,11-12,15,22H,7,9-10,19-20H2,(H,23,24)(H,25,26)/t12?,15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C1=[N]=C[C@@H](C=C1)[C@H](CC(=O)O)Sc1c(cccc1)NC(=O)CCNC(=[NH2])N
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2048753
ChEMBL ID 158170
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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4:33:55 (hh:mm:ss)

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