C23H32N4O7 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeamino acid
Residue Name (RNME)T1H2
FormulaC23H32N4O7
IUPAC InChI Key
DPHPECLMONXMGY-BQFCYCMXSA-N
IUPAC InChI
InChI=1S/C23H32N4O7/c1-15-22(31)26(14-19(28)33-3)11-8-12-27(23(32)34-4)16(2)20(29)25-18(21(30)24-15)13-17-9-6-5-7-10-17/h5-7,9-10,15-16,18H,8,11-14H2,1-4H3,(H,24,30)(H,25,29)/t15-,16-,18-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)CN1CCCN(C(=O)OC)[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C1=O)C)Cc1ccccc1
Number of atoms66
Net Charge0
Forcefieldmultiple
Molecule ID335254
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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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) 1000 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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time0:09:59 (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  Details  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
334949 C23H32N4O7 - 66 0 ATB N/A Compare with
333019 C23H32N4O7 - 66 0 ATB N/A Compare with
335993 C23H32N4O7 - 66 0 ATB N/A Compare with
334819 C23H32N4O7 - 66 0 ATB N/A Compare with
332715 C23H32N4O7 - 66 0 ATB N/A Compare with
336057 C23H32N4O7 - 66 0 ATB N/A Compare with
335992 C23H32N4O7 - 66 0 ATB N/A Compare with
333022 C23H32N4O7 - 66 0 ATB N/A Compare with
332668 C23H32N4O7 - 66 0 ATB N/A Compare with
335994 C23H32N4O7 - 66 0 ATB N/A Compare with
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Similar compounds (1-12 of 12)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
333022 C23H32N4O7 - 66 0 ATB
335994 C23H32N4O7 - 66 0 ATB
334949 C23H32N4O7 - 66 0 ATB
333019 C23H32N4O7 - 66 0 ATB
332668 C23H32N4O7 - 66 0 ATB
335993 C23H32N4O7 - 66 0 ATB
334819 C23H32N4O7 - 66 0 ATB
332715 C23H32N4O7 - 66 0 ATB
336057 C23H32N4O7 - 66 0 ATB
335992 C23H32N4O7 - 66 0 ATB
332711 C23H32N4O7 - 66 1 Error Error
332660 C23H13N4O7 - 47 0 Error Error
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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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