C16H20N6O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WHH7
FormulaC16H20N6O
IUPAC InChI Key
NYPVGQATAWNQOF-YPHAAILGSA-N
IUPAC InChI
InChI=1S/C16H21N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-13,18H,3,5,8-9H2,1-2H3/t11-,12?,13+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#CCC(=O)N1CC[C@H]([C@H](C1)N(C1=[N]=[CH]=[N]=C2[C@@H]1C=CN2)C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1249895
ChEMBL ID 221959
Clinial Phase (ChEMBL) 4
PDB hetId MI1
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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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 Time1:22:22 (hh:mm:ss)

Other conformers for this molecule (1-8 of 8)

The highlighted row is the currently viewed molecule with the following conditions:
Green: the current molecule has the lowest QM energy in the set.
Yellow: the current molecule is within 2 kJ.mol-1 of the minimum energy.
Red: the current molecule is above 2 kJ.mol-1 of the minimum energy.

Compare All Topologies (8)RMSD Matrix (8)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1) > 		Compare 
573584 C16H20N6O - 43 0 ATB 0.000 Compare with
496329 C16H20N6O - 43 0 ATB 0.911 Compare with
898738 C16H20N6O - 43 0 ATB 5.321 Compare with
1249895 C16H20N6O - 43 0 ATB 8.239 Compare with
2613 C16H20N6O - 43 0 ATB 8.489 Compare with
894502 C16H20N6O - 43 0 ATB 10.512 Compare with
359288 C16H20N6O - 43 0 ATB 14.960 Compare with
459544 C16H20N6O - 43 0 ATB 21.469 Compare with
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Similar compounds (1-7 of 7)

Molid > Formula  Iupac  Atoms  Charge  Curation 
2613 C16H20N6O - 43 0 ATB
359288 C16H20N6O - 43 0 ATB
459544 C16H20N6O - 43 0 ATB
496329 C16H20N6O - 43 0 ATB
573584 C16H20N6O - 43 0 ATB
894502 C16H20N6O - 43 0 ATB
898738 C16H20N6O - 43 0 ATB
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Conditions of Use

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Solvent > Experimental Value
(kJ.mol-1)  		Experimental Uncertainty
(kJ.mol-1)  		Doi 
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Calculated Solvation Free Energy

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