CompChem-Database: details for selected entry

CHEMBL5198522_p0 (2541443)

FormulaC56H74ClFN10O4S
MW1037.78
InChIKeyBQACEOFNSGFSPA-CUTCCKGZNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms147
Number_Heavy_Atoms73
Number_Rings9
Number_Bonds155
Rotat_Bonds23
Unbranched_Chain7
Chiral_Centers4
ONatoms14
HB_Donor4
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors8
Lipinski_HB_Donors4
Lipinski_HB_Acceptors14
Lipinski_Violations3
XLogP30
XLogP7.79
logP9.2845
PSA179.44
MR308.937
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-108.2933
PM7_Total_Energy_ev-11828.76927
PM7_Electronic_Energy_ev-189055.98575
PM7_Dipole_Debye6.84504
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.603
PM7_LUMO_Energy_ev-0.422
PM7_COSMO_Area_square_ang809.15
PM7_COSMO_Volue_cubic_ang1361.45
PM7_Electron_Affinity_ev0.422
PM7_Ionization_Energy_ev7.603
PM7_Energy_Gap_ev7.181
PM7_Global_Hardness_ev3.5905
PM7_Global_Softness_ev0.27851274195794457
PM7_Chemical_Potential_ev-4.0125
PM7_Electronigativity_ev4.0125
PM7_Back_Donation_Energy_ev-0.897625
PM7_Electrophilicity_ev2.242049331569419
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-2-[8-[4-[6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoro-3,5-dimethyl-phenyl)methyl]benzimidazol-4-yl]piperazin-1-yl]octanoylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESc1cc(ccc1c2c(ncs2)C)C(C)NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCCCCN4CCN(CC4)c5cc(cc6c5nc(n6Cc7cc(c(c(c7)C)F)C)N8CC9(C8)CNC9)Cl)O
Canonical_SMILESO[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCCCN1CCN(CC1)c1cc(Cl)cc2c1nc(n2Cc1cc(C)c(c(c1)C)F)N1CC2(C1)CNC2)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C
InChI1/C56H74ClFN10O4S/c1-35-23-39(24-36(2)48(35)58)28-68-45-26-42(57)25-44(49(45)63-54(68)66-32-56(33-66)30-59-31-56)65-21-19-64(20-22-65)18-12-10-8-9-11-13-47(70)62-51(55(5,6)7)53(72)67-29-43(69)27-46(67)52(71)61-37(3)40-14-16-41(17-15-40)50-38(4)60-34-73-50/h14-17,23-26,34,37,43,46,51,59,69H,8-13,18-22,27-33H2,1-7H3,(H,61,71)(H,62,70)/f/h61-62H
InChI_3D1S/C56H74ClFN10O4S/c1-35-23-39(24-36(2)48(35)58)28-68-45-26-42(57)25-44(49(45)63-54(68)66-32-56(33-66)30-59-31-56)65-21-19-64(20-22-65)18-12-10-8-9-11-13-47(70)62-51(55(5,6)7)53(72)67-29-43(69)27-46(67)52(71)61-37(3)40-14-16-41(17-15-40)50-38(4)60-34-73-50/h14-17,23-26,34,37,43,46,51,59,69H,8-13,18-22,27-33H2,1-7H3,(H,61,71)(H,62,70)/t37-,43+,46-,51+/m0/s1
AuxInfo1/1/N:39,40,42,41,43,44,45,50,49,51,48,52,47,3,4,1,2,53,29,30,27,28,5,6,8,7,26,46,31,32,33,34,35,9,13,14,54,21,12,11,10,19,37,17,16,36,25,18,15,20,55,23,24,22,56,38,73,71,60,57,65,66,58,64,61,62,63,59,70,69,67,68,72/E:(1,2)(5,6,7)(14,15)(16,17)(19,20)(21,22)(23,24)(30,31)(32,33)(35,36)/F:m/E:m/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;;s1d2;s3d4;d5s6;s5;d6;;d7s15;s8d15;d13s14;s7d8;s10;d20;;;;;;;;s27;s28;;;;;;s23s26;s26s31;s32s33s34s35;s13;s14;s21;;;;;s12;s25;s47;s48;s49;s50;s51;s52;s11s42;s24;s43s44s45s55;d9s21;s15d22;s16s22s46;s32s33;s17s27s28;s22s34s35;s24s31s36;s29s30s53;s23s54;s25s55;d23;d24;d25;s37;s18;s9s20;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s55;s60;s65;s66;s70;/rC:4.4201,-9.6231,0;6.1453,-9.4391,0;4.5268,-10.6227,0;6.252,-10.4386,0;4.2907,3.4239,0;2.6406,3.9601,0;.868,1.5137,0;;4.4634,-6.5633,0;5.2299,-9.0364,0;5.4432,-11.0355,0;3.3119,3.2189,0;4.6013,4.3799,0;2.9513,4.9161,0;1.736,-.0013,0;1.736,1.0058,0;.868,-.4979,0;3.9332,5.1309,0;0,1.0058,0;5.1239,-8.0421,0;5.868,-7.374,0;3.2858,.5022,0;4.2292,-13.7959,0;.9949,-13.0082,0;.8618,-11.5081,0;2.7005,-14.9588,0;1.7346,-1.996,0;-.0002,-1.995,0;1.734,-3.0011,0;-.0008,-3.0001,0;1.0871,-14.7928,0;6.407,1.2095,0;6.4072,-.2047,0;4.9928,1.2094,0;4.993,-.2049,0;2.4891,-13.9815,0;1.8336,-15.4604,0;5.7,.5023,0;5.5801,4.5849,0;2.28,5.6573,0;6.8461,-7.5821,0;5.7349,-13.77,0;-2.0051,-13.0065,0;-1.0056,-14.007,0;-1.0045,-12.007,0;3.0028,2.2678,0;.8624,-10.5081,0;.8629,-9.5081,0;.8635,-8.5081,0;.864,-7.5081,0;.8646,-6.5081,0;.8652,-5.5081,0;.8657,-4.5081,0;5.6289,-12.7756,0;-.0051,-13.0076,0;-1.0051,-13.007,0;5.4596,-6.4597,0;2.6938,-.3126,0;2.6938,1.3168,0;7.1142,.5024,0;.8674,-1.4979,0;4.2858,.5023,0;1.4944,-13.8745,0;.8663,-3.5081,0;4.6345,-12.8817,0;-.0045,-12.0076,0;4.8182,-14.604,0;1.4954,-12.1424,0;1.7275,-12.0086,0;.5361,-16.6348,0;4.2423,6.0819,0;4.2553,-7.5459,0;-.8675,1.5033,0;3.9633,-9.4198,0;6.5489,-9.144,0;4.1218,-10.916,0;6.7096,-10.6399,0;4.6247,3.0519,0;2.1517,3.8555,0;.868,2.0137,0;-.4327,-.2506,0;4.1289,-6.1916,0;2.9047,-15.4152,0;3.1756,-14.8031,0;1.905,-1.5259,0;2.227,-2.0826,0;-.4928,-2.0811,0;-.1701,-1.5248,0;2.2263,-2.9136,0;1.9065,-3.4704,0;-.1739,-3.4692,0;-.493,-2.9121,0;.6535,-14.5437,0;.7943,-15.1981,0;6.0534,1.5631,0;6.7605,1.5631,0;6.7608,-.5582,0;6.0537,-.5583,0;4.6392,1.5629,0;5.3463,1.5629,0;5.3466,-.5584,0;4.6395,-.5584,0;2.4893,-13.4815,0;2.1282,-15.8644,0;5.6826,4.0955,0;5.4776,5.0743,0;6.0695,4.6874,0;2.6506,5.993,0;1.9094,5.3217,0;1.9443,6.0279,0;6.9502,-7.093,0;6.7421,-8.0711,0;7.3352,-7.6861,0;5.2378,-13.823,0;6.2321,-13.7169,0;5.788,-14.2671,0;-2.0048,-12.5065,0;-2.0054,-13.5065,0;-2.5051,-13.0062,0;-.5056,-14.0073,0;-1.5056,-14.0068,0;-1.0059,-14.507,0;-1.5045,-12.0068,0;-.5045,-12.0073,0;-1.0042,-11.507,0;3.4784,2.1133,0;2.5273,2.4224,0;1.3624,-10.5084,0;.3624,-10.5078,0;1.3629,-9.5084,0;.3629,-9.5078,0;1.3635,-8.5084,0;.3635,-8.5078,0;1.364,-7.5084,0;.364,-7.5078,0;1.3646,-6.5084,0;.3646,-6.5078,0;1.3652,-5.5084,0;.3652,-5.5078,0;.3657,-4.5078,0;1.3657,-4.5084,0;6.126,-12.7226,0;-.0054,-13.5076,0;7.6142,.5025,0;4.34,-12.4776,0;-.4374,-11.7574,0;.6414,-17.1236,0;
DuplicatesCHEMBL5198522_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198522_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198522_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198522_p0.sdf