C20H20ClN3O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)VU9V
FormulaC20H20ClN3O3S
IUPAC InChI Key
ZVLUBYGKTDUVOY-LDADJPATSA-N
IUPAC InChI
InChI=1S/C20H23ClN3O3S/c1-26-12-18(19(25)27-2)17-6-4-3-5-15(17)13-28-20(22)24-23-11-14-7-9-16(21)10-8-14/h3-10,12,23-24H,11,13,22H2,1-2H3/b18-12+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CO/C=C(\c1ccccc1CSC(=[NH2])NNCc1ccc(cc1)Cl)/C(=O)OC
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID613176
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Dihedrals

Data

Current Processing StateCompleted
Total Processing Time6:36:32 (hh:mm:ss)

Other conformers for this molecule (1-10 of 10)

Compare All Topologies (11)RMSD Matrix (11)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
612306 C20H20ClN3O3S - 48 0 ATB -48.477 Compare with
613447 C20H20ClN3O3S - 48 0 ATB -47.015 Compare with
574635 C20H20ClN3O3S - 48 0 ATB -48.522 Compare with
600089 C20H20ClN3O3S - 48 0 ATB -47.960 Compare with
612274 C20H20ClN3O3S - 48 0 ATB -51.352 Compare with
612435 C20H20ClN3O3S - 48 0 ATB 0.843 Compare with
613451 C20H20ClN3O3S - 48 0 ATB -47.561 Compare with
574612 C20H20ClN3O3S - 48 0 ATB -53.851 Compare with
577249 C20H20ClN3O3S - 48 0 ATB -46.624 Compare with
600105 C20H20ClN3O3S - 48 0 ATB -46.526 Compare with
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Similar compounds (1-13 of 13)

Molid  Formula  Iupac  Atoms  Charge  Curation 
613447 C20H20ClN3O3S - 48 0 ATB
612306 C20H20ClN3O3S - 48 0 ATB
600105 C20H20ClN3O3S - 48 0 ATB
577249 C20H20ClN3O3S - 48 0 ATB
574612 C20H20ClN3O3S - 48 0 ATB
613451 C20H20ClN3O3S - 48 0 ATB
612435 C20H20ClN3O3S - 48 0 ATB
612274 C20H20ClN3O3S - 48 0 ATB
600089 C20H20ClN3O3S - 48 0 ATB
574635 C20H20ClN3O3S - 48 0 ATB
573545 C20H22ClN3O3S - 50 0 Error
573551 C20H22ClN3O3S - 50 0 Error
573509 C20H22ClN3O3S - 50 0 Error
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ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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