C34H49N7O7 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)QMI3
FormulaC34H49N7O7
IUPAC InChI Key
DNVZLYCBPNMSAX-SQLQSPSSSA-P
IUPAC InChI
InChI=1S/C34H49N7O7/c1-3-20(2)30(41-29(43)18-36)33(46)40-27(16-21-11-13-23(42)14-12-21)31(44)39-28(17-22-19-37-25-9-5-4-8-24(22)25)32(45)38-26(34(47)48)10-6-7-15-35/h4-5,8-9,11-14,19-20,26-28,30,37,42H,3,6-7,10,15-18H2,1-2,35-36H3,(H,38,45)(H,39,44)(H,40,46)(H,41,43)(H,47,48)/t20-,26-,27-,28-,30-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[NH3+]CCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)C[NH3+])Cc1ccc(cc1)O
Number of atoms97
Net Charge2
Forcefieldmultiple
Molecule ID248377
Visibility Public
Molecule Tags

Force Field Parameters

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) >500 500 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 Time0:06:11 (hh:mm:ss)

Similar compounds (1-1 of 1)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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