C45H63N7O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1ZK
FormulaC45H63N7O7
IUPAC InChI Key
LDPITJDWZPXSFL-JIFWBGJESA-N
IUPAC InChI
InChI=1S/C45H64N7O7/c1-5-29(4)40(45(58)48-25-32-18-11-12-21-47-32)52-44(57)39(28(2)3)42(55)41(54)35(22-30-14-7-6-8-15-30)51-43(56)36(23-33-24-46-27-49-33)50-38(53)26-59-37-20-13-17-31-16-9-10-19-34(31)37/h9-13,16-17,19-21,24,28-30,35-36,39-42,46,49,54-55H,5-8,14-15,18,22-23,25-27H2,1-4H3,(H,48,58)(H,50,53)(H,51,56)(H,52,57)/t29-,35-,36-,39+,40-,41+,42+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@@H]([C@@H](C(=O)NCC1=[N]=CC=CC1)NC(=O)[C@@H]([C@H]([C@@H]([C@@H](NC(=O)[C@H](CC1=CNCN1)NC(=O)COc1cccc2c1cccc2)CC1CCCCC1)O)O)C(C)C)C
Number of atoms122
Net Charge0
Forcefieldmultiple
Molecule ID12135
PDB hetId 1ZK
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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:23:47 (hh:mm:ss)

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