C25H43N3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)R8ZF
FormulaC25H43N3O4
IUPAC InChI Key
PQNWFIFCFFWMJI-ZSTWQFLISA-N
IUPAC InChI
InChI=1S/C25H43N3O4/c1-18-15-28(19(2)17-29)25(30)22-14-21(27(6)7)11-12-23(22)32-20(3)10-8-9-13-31-24(18)16-26(4)5/h11-12,14,18-20,24,29H,8-10,13,15-17H2,1-7H3/t18-,19+,20-,24+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@@H](N1C[C@@H](C)[C@@H](OCCCC[C@H](Oc2c(C1=O)cc(cc2)N(C)C)C)CN(C)C)C
Number of atoms75
Net Charge0
Forcefieldmultiple
Molecule ID24222
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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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:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 6:01:15 (hh:mm:ss)

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