C42H58F2N8O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4PKL
FormulaC42H58F2N8O6
IUPAC InChI Key
HMZPZULUPJEOCS-DXXQBUJASA-N
IUPAC InChI
InChI=1S/C42H58F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,47-48,53-54H,7-8,15-20,45-46H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,25-,26-,27-,28-,33-,34-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@@H](C(=O)N1C[C@H](C[C@H]1Cc1c([nH]c2c1ccc(c2)F)c1[nH]c2c(c1C[C@@H]1C[C@@H](CN1C(=O)[C@@H](NC(=O)[C@@H]([NH2]C)C)CC)O)ccc(c2)F)O)NC(=O)[C@@H]([NH2]C)C
Number of atoms116
Net Charge2
Forcefieldmultiple
Molecule ID515629
ChEMBL ID 3039522
Clinial Phase (ChEMBL) 2
Visibility Public
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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
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Current Processing StateCompleted
Total Processing Time7 days, 6:38:20 (hh:mm:ss)

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