CHEMBL5199688 (2542678) |
Formula | C24H28N2O2S |
MW | 408.56 |
InChIKey | VCAMFFPZVDHSGD-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 57 |
Number_Heavy_Atoms | 29 |
Number_Rings | 3 |
Number_Bonds | 59 |
Rotat_Bonds | 9 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 4 |
HB_Donor | 0 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 5.4 |
logP | 5.6373 |
PSA | 70.67 |
MR | 119.831 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -21.45447 |
PM7_Total_Energy_ev | -4465.15442 |
PM7_Electronic_Energy_ev | -39466.37581 |
PM7_Dipole_Debye | 5.04518 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.967 |
PM7_LUMO_Energy_ev | -0.977 |
PM7_COSMO_Area_square_ang | 428.87 |
PM7_COSMO_Volue_cubic_ang | 521.55 |
PM7_Electron_Affinity_ev | 0.977 |
PM7_Ionization_Energy_ev | 8.967 |
PM7_Energy_Gap_ev | 7.99 |
PM7_Global_Hardness_ev | 3.995 |
PM7_Global_Softness_ev | 0.2503128911138924 |
PM7_Chemical_Potential_ev | -4.972 |
PM7_Electronigativity_ev | 4.972 |
PM7_Back_Donation_Energy_ev | -0.99875 |
PM7_Electrophilicity_ev | 3.093965456821026 |
OPENEYE_Name | ~{N}-isobutyl-2-methyl-~{N}-[[2-[(4-methylphenoxy)methyl]thiazol-4-yl]methyl]benzamide |
SMILES | c1ccc(c(c1)C(=O)N(Cc2csc(n2)COc3ccc(cc3)C)CC(C)C)C |
Canonical_SMILES | CC(CN(C(=O)c1ccccc1C)Cc1csc(n1)COc1ccc(cc1)C)C |
InChI | 1/C24H28N2O2S/c1-17(2)13-26(24(27)22-8-6-5-7-19(22)4)14-20-16-29-23(25-20)15-28-21-11-9-18(3)10-12-21/h5-12,16-17H,13-15H2,1-4H3 |
InChI_3D | 1S/C24H28N2O2S/c1-17(2)13-26(24(27)22-8-6-5-7-19(22)4)14-20-16-29-23(25-20)15-28-21-11-9-18(3)10-12-21/h5-12,16-17H,13-15H2,1-4H3 |
AuxInfo | 1/0/N:19,20,17,18,2,1,4,3,5,6,7,8,23,21,22,9,24,11,12,14,13,10,15,16,25,26,27,28,29/E:(1,2)(9,10)(11,12)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;s5d6;d4s10;s7d8;d9;;s10;s11;s12;;;s14;s15;;s19s20s23;s14d15;s16s21s23;d16;s13s22;s9s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:2.5519,-2.0074,0;2.9628,-2.9191,0;1.5575,-1.9016,0;2.3733,-3.7333,0;4.4999,-.7604,0;5.6626,.5274,0;3.7538,-.0868,0;4.9165,1.201,0;-.3065,.9519,0;.968,-2.7158,0;5.4505,-.4499,0;1.3729,-3.6358,0;3.9583,.8973,0;;1.3131,.9519,0;-.7722,-2.5306,0;6.1928,-1.12,0;.7864,-4.4457,0;-3.2723,-2.3992,0;-4.1609,-1.2989,0;-.5889,-.8082,0;2.2646,1.2597,0;-2.1721,-1.5106,0;-3.1665,-1.4048,0;1.0014,0,0;-1.1777,-1.6165,0;-1.3611,-3.3388,0;3.216,1.5674,0;.5007,1.5426,0;2.8452,-1.6024,0;3.4602,-2.9699,0;1.354,-1.4449,0;2.5787,-4.1892,0;4.396,-1.2495,0;6.1385,.6806,0;3.2785,-.2421,0;5.0225,1.6896,0;-.7821,1.1062,0;6.5278,-.7489,0;5.8577,-1.4912,0;6.5639,-1.4551,0;1.1914,-4.739,0;.3814,-4.1525,0;.4932,-4.8507,0;-2.7751,-2.4521,0;-3.7695,-2.3462,0;-3.3253,-2.8964,0;-4.1079,-.8017,0;-4.2138,-1.7961,0;-4.6581,-1.246,0;-.993,-.5138,0;-.1847,-1.1027,0;2.1107,1.7354,0;2.4184,.7839,0;-2.225,-2.0078,0;-2.1192,-1.0134,0;-3.1136,-.9076,0; |
Duplicates | CHEMBL5199688 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199688.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199688.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199688.sdf |