CompChem-Database: details for selected entry

CHEMBL5199550 (2542529)

FormulaC25H37N3O7S2
MW555.7
InChIKeySLAJDPKPJKUFGG-UHFFFAOYNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms74
Number_Heavy_Atoms37
Number_Rings3
Number_Bonds76
Rotat_Bonds14
Unbranched_Chain2
Chiral_Centers2
ONatoms10
HB_Donor2
HB_Acceptor5
OpenEye_HB_Donors2
OpenEye_HB_Acceptors6
Lipinski_HB_Donors2
Lipinski_HB_Acceptors10
Lipinski_Violations1
XLogP30
XLogP1.78
logP3.9711
PSA142.24
MR144.998
ABS0.55
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-239.62798
PM7_Total_Energy_ev-6548.43207
PM7_Electronic_Energy_ev-67249.33461
PM7_Dipole_Debye8.2716
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.219
PM7_LUMO_Energy_ev-0.423
PM7_COSMO_Area_square_ang509.83
PM7_COSMO_Volue_cubic_ang652.41
PM7_Electron_Affinity_ev0.423
PM7_Ionization_Energy_ev9.219
PM7_Energy_Gap_ev8.796
PM7_Global_Hardness_ev4.398
PM7_Global_Softness_ev0.22737608003638018
PM7_Chemical_Potential_ev-4.821
PM7_Electronigativity_ev4.821
PM7_Back_Donation_Energy_ev-1.0995
PM7_Electrophilicity_ev2.642342087312415
OPENEYE_Name~{N}-[(1~{S},2~{R})-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]morpholine-4-sulfonamide
SMILESc1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)OC)O)NS(=O)(=O)N3CCOCC3
Canonical_SMILESCOc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@@H](NS(=O)(=O)N1CCOCC1)Cc1ccccc1)O)CC(C)C
InChI1/C25H37N3O7S2/c1-20(2)18-28(36(30,31)23-11-9-22(34-3)10-12-23)19-25(29)24(17-21-7-5-4-6-8-21)26-37(32,33)27-13-15-35-16-14-27/h4-12,20,24-26,29H,13-19H2,1-3H3
InChI_3D1S/C25H37N3O7S2/c1-20(2)18-28(36(30,31)23-11-9-22(34-3)10-12-23)19-25(29)24(17-21-7-5-4-6-8-21)26-37(32,33)27-13-15-35-16-14-27/h4-12,20,24-26,29H,13-19H2,1-3H3/t24-,25+/m0/s1
AuxInfo1/0/N:17,18,19,1,2,3,4,5,6,7,8,9,13,14,15,16,20,21,22,23,10,11,12,24,25,27,26,28,34,29,30,31,32,35,33,36,37/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(30,31)(32,33)/CRV:36.6,37.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;;;;s10;;;s17s18s21;s20;s22s24;s13s14;s24;s21s22;;;;;s15s16;s25;s11s19;s12s28d29d30;s26s27d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s34;/rC:-3.7551,-4.0117,0;-3.758,-3.0117,0;-2.8905,-4.5142,0;-2.8875,-2.509,0;-2.02,-4.0116,0;5.0144,-6.4631,0;5.0144,-4.7281,0;4.0092,-6.4631,0;4.0092,-4.7281,0;-2.0141,-3.0065,0;5.5119,-5.5956,0;3.5015,-5.5956,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.3675,-7.8276,0;.0015,-8.1937,0;7.0119,-4.7295,0;-.4985,-2.1315,0;1.0015,-6.4616,0;1.0015,-4.7296,0;.5015,-7.3276,0;.0015,-2.9975,0;.5015,-3.8635,0;.8675,-.4975,0;.8675,-2.4975,0;1.5015,-5.5956,0;2.5015,-6.5956,0;2.5015,-4.5956,0;1.8675,-1.4975,0;-.1325,-1.4975,0;.8675,1.5129,0;-.3645,-4.3635,0;6.5119,-5.5956,0;2.5015,-5.5956,0;.8675,-1.4975,0;-4.1881,-4.2617,0;-4.1914,-2.7623,0;-2.8913,-5.0142,0;-2.889,-2.0091,0;-1.5877,-4.2629,0;5.265,-6.8957,0;5.265,-4.2954,0;3.7605,-6.8968,0;3.7605,-4.2943,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.1175,-8.2606,0;1.6175,-7.3946,0;1.8005,-8.0776,0;.4345,-8.4437,0;-.2485,-8.6267,0;-.4315,-7.9437,0;6.5789,-4.4795,0;7.4449,-4.9795,0;7.2619,-4.2965,0;-.0655,-1.8815,0;-.7485,-1.6985,0;.5685,-6.2116,0;1.4345,-6.7116,0;1.4345,-4.4796,0;.5685,-4.9796,0;.0685,-7.0776,0;-.4315,-3.2475,0;.9345,-3.6135,0;1.3005,-2.7475,0;-.3645,-4.8635,0;
DuplicatesCHEMBL5199550
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199550.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199550.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199550.sdf