C29H26ClFN4O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3OWT
FormulaC29H26ClFN4O4S
IUPAC InChI Key
CHUCXVQXXFSUDI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C29H27ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,24,32,35H,11-12,16-17H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1cccc(c1)COc1ccc(cc1Cl)NC1=[N]=[CH]=[N]=C2[C@H]1C=C(C=C2)c1ccc(o1)CNCCS(=O)(=O)C
Number of atoms66
Net Charge0
Forcefieldmultiple
Molecule ID366336
ChEMBL ID 554
Clinial Phase (ChEMBL) 4
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

Available charge assignments

OFraMP_ID: 68

OFraMP_hash: eed56

Total charge: -1.00 
C1: -0.576
C10: 0.485
C11: -1.012
C12: 0.779
C13: 0.658
C14: 0.984
C15: 0.203
C16: -0.140
C17: -0.393
C18: 0.532
C19: 0.180
C2: -0.404
C20: 0.168
C21: -0.277
C22: -0.041
C23: -0.320
C24: 0.395
C25: -0.407
C26: -0.242
C27: -0.043
C28: -1.000
C29: 0.247
C3: 0.356
C4: -0.011
C5: 0.149
C6: 0.214
C7: -0.311
C8: -0.229
C9: -0.529
CL1: -0.090
F1: -0.207
H1: 0.216
H10: 0.093
H11: 0.194
H12: 0.171
H13: 0.023
H14: 0.228
H15: 0.020
H16: 0.405
H17: 0.165
H18: 0.184
H19: 0.040
H2: 0.216
H20: 0.040
H21: 0.159
H22: 0.136
H23: 0.178
H24: 0.188
H25: 0.141
H26: 0.066
H3: 0.216
H4: 0.171
H5: 0.171
H6: 0.025
H7: 0.025
H8: 0.416
H9: 0.077
N1: -0.809
N2: -0.867
N3: -0.884
N4: -0.761
O1: -0.559
O2: -0.559
O3: -0.156
O4: -0.408
S1: 0.921
Equivalent atoms within the molecule as predicted by the ATB algorithm. Atom name and unique equivalence class integer code (in brackets) is given for each atom. Node color also maps to the equivalence class.<br>Click to toggle size.

Fig 1. Equivalent atoms within the molecule as predicted by the ATB algorithm. Atom name and unique equivalence class integer code (in brackets) is given for each atom. Node color also maps to the equivalence class.
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Coordinate and Topology Files

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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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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