CompChem-Database: details for selected entry

CHEMBL5197268_p0 (2540129)

FormulaC48H62ClF3N6O9S
MW991.57
InChIKeyPHIKQSIJKVZVDY-MSPQJVJNNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms130
Number_Heavy_Atoms68
Number_Rings5
Number_Bonds134
Rotat_Bonds30
Unbranched_Chain2
Chiral_Centers4
ONatoms15
HB_Donor6
HB_Acceptor10
OpenEye_HB_Donors6
OpenEye_HB_Acceptors11
Lipinski_HB_Donors6
Lipinski_HB_Acceptors15
Lipinski_Violations4
XLogP30
XLogP5.97
logP5.8007
PSA237.24
MR253.524
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-478.54182
PM7_Total_Energy_ev-12349.0134
PM7_Electronic_Energy_ev-164344.70695
PM7_Dipole_Debye7.46374
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.724
PM7_LUMO_Energy_ev-1.864
PM7_COSMO_Area_square_ang851.73
PM7_COSMO_Volue_cubic_ang1162.28
PM7_Electron_Affinity_ev1.864
PM7_Ionization_Energy_ev8.724
PM7_Energy_Gap_ev6.86
PM7_Global_Hardness_ev3.43
PM7_Global_Softness_ev0.2915451895043732
PM7_Chemical_Potential_ev-5.294
PM7_Electronigativity_ev5.294
PM7_Back_Donation_Energy_ev-0.8575
PM7_Electrophilicity_ev4.085486297376093
OPENEYE_Name~{N}-[2-[[3-[[3-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-6,6-dimethyl-5,7-dihydro-4~{H}-benzothiophen-2-yl]carbamoyl]phenyl]methyl-(1-ethylpropyl)amino]ethyl]-~{N},~{N}'-dimethyl-~{N}'-[(2~{S},3~{R},4~{S},5~{R})-2,3,4,5,6-pentahydroxyhexyl]butanediamide
SMILESc1cc(cc(c1)CN(CCN(C(=O)CCC(=O)N(C)CC(C(C(C(CO)O)O)O)O)C)C(CC)CC)C(=O)Nc2c(c3c(s2)CC(CC3)(C)C)C(=O)c4cnn(c4)c5ccc(c(c5)C(F)(F)F)Cl
Canonical_SMILESOC[C@H]([C@@H]([C@@H]([C@H](CN(C(=O)CCC(=O)N(CCN(C(CC)CC)Cc1cccc(c1)C(=O)Nc1sc2c(c1C(=O)c1cnn(c1)c1ccc(c(c1)C(F)(F)F)Cl)CCC(C2)(C)C)C)C)O)O)O)O
InChI1/C48H62ClF3N6O9S/c1-7-31(8-2)57(19-18-55(5)39(62)14-15-40(63)56(6)26-36(60)43(65)44(66)37(61)27-59)24-28-10-9-11-29(20-28)45(67)54-46-41(33-16-17-47(3,4)22-38(33)68-46)42(64)30-23-53-58(25-30)32-12-13-35(49)34(21-32)48(50,51)52/h9-13,20-21,23,25,31,36-37,43-44,59-61,65-66H,7-8,14-19,22,24,26-27H2,1-6H3,(H,54,67)/f/h54H
InChI_3D1S/C48H62ClF3N6O9S/c1-7-31(8-2)57(19-18-55(5)39(62)14-15-40(63)56(6)26-36(60)43(65)44(66)37(61)27-59)24-28-10-9-11-29(20-28)45(67)54-46-41(33-16-17-47(3,4)22-38(33)68-46)42(64)30-23-53-58(25-30)32-12-13-35(49)34(21-32)48(50,51)52/h9-13,20-21,23,25,31,36-37,43-44,59-61,65-66H,7-8,14-19,22,24,26-27H2,1-6H3,(H,54,67)/t36-,37+,43+,44-/m0/s1
AuxInfo1/1/N:30,31,28,29,32,33,37,38,1,3,2,4,5,35,36,24,26,39,40,6,7,25,8,34,9,41,42,14,10,11,43,16,13,15,17,44,45,18,22,23,12,20,46,47,21,19,27,48,68,64,65,66,49,51,52,53,54,50,59,60,61,57,58,55,62,63,56,67/E:(1,2)(3,4)(7,8)(50,51,52)/F:m/E:m/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;s2d6;s8d9;;s12;d3s6;s7;s4d7;s5d15;d13;d12;s11s12;s10;;;s13;s18;s24;s25s26;s27;s27;;;;;s14;s22;s23s35;s30;s31;;s39;;;s37s38;s41;s42;s44;s45s46;s15;d8;s9s16s49;s19s21;s22s32s39;s23s33s41;s34s40s43;d20;d21;d22;d23;s42;s44;s45;s46;s47;s48;s48;s48;s18s19;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s24;s24;s25;s25;s26;s26;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s47;s51;s59;s60;s61;s62;s63;/rC:-5.1099,-3.6099,0;-4.1148,-3.5109,0;-5.5212,-4.5271,0;2.4712,2.238,0;3.4277,2.5473,0;-3.9381,-5.237,0;3.0051,.5871,0;-.3065,.9518,0;1.0015,0,0;-3.5268,-4.3198,0;;-.6249,-2.3285,0;.3599,-2.5392,0;-4.9373,-5.3453,0;3.9615,.8964,0;2.2648,1.2595,0;4.1777,1.8781,0;.4639,-3.5408,0;-1.1296,-3.2001,0;-1.0305,-1.4144,0;-2.5321,-4.2165,0;-9.4561,-9.0727,0;-12.4405,-9.3784,0;1.172,-1.9556,0;1.3797,-3.9565,0;2.0867,-2.3611,0;2.1906,-3.3616,0;3.8725,-2.878,0;2.9619,-4.9324,0;-4.3056,-10.2863,0;-3.8558,-7.4939,0;-9.6326,-7.3497,0;-12.264,-11.1014,0;-5.6534,-6.9421,0;-10.4509,-9.1746,0;-11.4457,-9.2765,0;-4.8913,-9.4757,0;-4.6663,-8.0795,0;-8.0521,-8.0584,0;-7.0573,-7.9565,0;-13.8444,-10.3927,0;-18.8184,-10.9022,0;-5.4769,-8.6652,0;-14.8392,-10.4946,0;-17.8236,-10.8003,0;-15.834,-10.5965,0;-16.8288,-10.6984,0;4.7017,.2241,0;.5008,1.5426,0;1.3133,.9518,0;-2.1243,-3.3034,0;-9.0469,-8.1602,0;-12.8496,-10.2908,0;-6.0625,-7.8546,0;-2.0249,-1.3086,0;-1.9453,-5.0262,0;-8.8705,-9.8833,0;-13.0261,-8.5678,0;-19.8132,-11.004,0;-14.7373,-11.4894,0;-17.9255,-9.8055,0;-15.9359,-9.6017,0;-16.7269,-11.6932,0;5.3741,.9643,0;4.0294,-.5162,0;5.442,-.4483,0;-.4567,-3.9492,0;5.1292,2.1857,0;-5.4021,-3.2042,0;-3.9102,-3.0547,0;-6.0187,-4.5766,0;2.0997,2.5725,0;3.5309,3.0365,0;-3.644,-5.6414,0;2.8997,.0984,0;-.7821,1.1061,0;1.2949,-.4049,0;.8133,-1.6073,0;1.4518,-1.5413,0;1.7396,-4.3036,0;1.0988,-4.3701,0;2.2074,-1.8759,0;2.5855,-2.3962,0;3.7343,-2.3975,0;4.0106,-3.3585,0;4.353,-2.7399,0;3.4108,-4.712,0;2.5131,-5.1528,0;3.1823,-5.3812,0;-4.7109,-10.5791,0;-3.9003,-9.9935,0;-4.0128,-10.6916,0;-3.5629,-7.8992,0;-4.1486,-7.0886,0;-3.4505,-7.2011,0;-10.0379,-7.6425,0;-9.2273,-7.0569,0;-9.9254,-6.9444,0;-11.8587,-10.8086,0;-12.6693,-11.3942,0;-11.9712,-11.5067,0;-6.1096,-6.7375,0;-5.1971,-7.1467,0;-10.3999,-9.672,0;-10.5018,-8.6772,0;-11.4966,-8.7791,0;-11.3947,-9.7739,0;-4.486,-9.1829,0;-5.2966,-9.7686,0;-4.9591,-7.6742,0;-4.3735,-8.4848,0;-8.0012,-8.5558,0;-8.1031,-7.561,0;-7.0064,-8.4539,0;-7.1083,-7.4591,0;-13.8954,-9.8953,0;-13.7935,-10.8901,0;-18.7675,-11.3996,0;-18.8694,-10.4048,0;-5.8822,-8.958,0;-14.8902,-9.9972,0;-17.7727,-11.2977,0;-15.7831,-11.0939,0;-16.8798,-10.201,0;-2.4177,-2.8986,0;-20.0178,-11.4603,0;-14.2811,-11.694,0;-18.3817,-9.6009,0;-15.5306,-9.3089,0;-17.1322,-11.986,0;
DuplicatesCHEMBL5197268_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197268_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197268_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197268_p0.sdf