C40H50N8O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)R4XO
FormulaC40H50N8O6
IUPAC InChI Key
BXBRKYWRXOFZOY-CUPIEXAXSA-N
IUPAC InChI
InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34,43-44H,7-10,19-20H2,1-6H3,(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=[N]=[CH]=C(N1)c1ccc(cc1)c1ccc(cc1)C1=[CH]=[N]=C(N1)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OC)C(C)C
Number of atoms104
Net Charge0
Forcefieldmultiple
Molecule ID1633791
ChEMBL ID 2023898
Clinial Phase (ChEMBL) 4
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 Time0:07:00 (hh:mm:ss)

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