C36H45N5O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JP5T
FormulaC36H45N5O5S
IUPAC InChI Key
ZTTKEBYSXUCBSE-QDFUAKMASA-N
IUPAC InChI
InChI=1S/C36H45N5O5S/c1-38(2)47(44,45)37-34(42)23-10-14-28-31(16-23)40-21-36(35(43)41-24-11-12-25(41)20-39(3)19-24)18-30(36)29-17-26(46-4)13-15-27(29)33(40)32(28)22-8-6-5-7-9-22/h10,13-17,22,24-25,30H,5-9,11-12,18-21H2,1-4H3,(H,37,42)/t24-,25+,30-,36-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc2c(c1)[C@@H]1C[C@@]1(Cn1c2c(C2CCCCC2)c2c1cc(cc2)C(=O)NS(=O)(=O)N(C)C)C(=O)N1[C@@H]2CC[C@H]1CN(C2)C
Number of atoms92
Net Charge0
Forcefieldmultiple
Molecule ID703229
ChEMBL ID 3126842
Clinial Phase (ChEMBL) 3
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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Total Processing Time0:06:05 (hh:mm:ss)

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