2-[(2R)-2-Butanyl]-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxyphenyl)-1-piperazinyl]phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one | C35H38Cl2N8O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OIYL
FormulaC35H38Cl2N8O4
IUPAC InChI Key
VHVPQPYKVGDNFY-DFMJLFEVSA-N
IUPAC InChI
InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25-,31+,35+/m1/s1
IUPAC Name
Common Name2-[(2R)-2-Butanyl]-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxyphenyl)-1-piperazinyl]phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
Canonical SMILES (Daylight)
CC[C@H](n1ncn(c1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)OC[C@H]1CO[C@](O1)(CN1C=[N]=[CH]=N1)c1ccc(cc1Cl)Cl)C
Number of atoms87
Net Charge0
Forcefieldmultiple
Molecule ID1575574
ChemSpider ID26615616
ChEMBL ID 1835951
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
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Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Total Processing Time0:04:00 (hh:mm:ss)

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