CompChem-Database: details for selected entry

CHEMBL5197277_p0 (2540138)

FormulaC56H75N9O9S2
MW1082.38
InChIKeyRTULGRDUOXKAMT-OCHBSCSXNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms151
Number_Heavy_Atoms76
Number_Rings7
Number_Bonds157
Rotat_Bonds35
Unbranched_Chain16
Chiral_Centers3
ONatoms18
HB_Donor4
HB_Acceptor8
OpenEye_HB_Donors4
OpenEye_HB_Acceptors13
Lipinski_HB_Donors4
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP6.91
logP9.1356
PSA273.83
MR300.481
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-236.0785
PM7_Total_Energy_ev-12575.49088
PM7_Electronic_Energy_ev-206326.18983
PM7_Dipole_Debye5.37624
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.755
PM7_LUMO_Energy_ev-1.122
PM7_COSMO_Area_square_ang800.51
PM7_COSMO_Volue_cubic_ang1384.6
PM7_Electron_Affinity_ev1.122
PM7_Ionization_Energy_ev8.755
PM7_Energy_Gap_ev7.633
PM7_Global_Hardness_ev3.8165
PM7_Global_Softness_ev0.26202017555351764
PM7_Chemical_Potential_ev-4.9385
PM7_Electronigativity_ev4.9385
PM7_Back_Donation_Energy_ev-0.954125
PM7_Electrophilicity_ev3.195176503340757
OPENEYE_Name~{N}-[2-[2-[2-[2-[2-[3-[2-[(2~{S})-1-[(2~{S},5~{S})-2-cyclohexyl-5-(methylamino)-4-oxo-hexanoyl]pyrrolidin-2-yl]thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[4-[[[4-(isobutylamino)pyrimidin-2-yl]amino]methyl]thiazol-2-yl]benzamide
SMILESc1cc(cc(c1)OCCOCCOCCOCCOCCNC(=O)c2ccc(cc2)c3nc(cs3)CNc4nccc(n4)NCC(C)C)C(=O)c5csc(n5)C6CCCN6C(=O)C(C7CCCCC7)CC(=O)C(C)NC
Canonical_SMILESCN[C@H](C(=O)C[C@H](C(=O)N1CCC[C@H]1c1scc(n1)C(=O)c1cccc(c1)OCCOCCOCCOCCOCCNC(=O)c1ccc(cc1)c1scc(n1)CNc1nccc(n1)NCC(C)C)C1CCCCC1)C
InChI1/C56H75N9O9S2/c1-38(2)34-60-50-19-20-59-56(64-50)61-35-44-36-75-53(62-44)42-17-15-41(16-18-42)52(68)58-21-23-70-24-25-71-26-27-72-28-29-73-30-31-74-45-13-8-12-43(32-45)51(67)47-37-76-54(63-47)48-14-9-22-65(48)55(69)46(33-49(66)39(3)57-4)40-10-6-5-7-11-40/h8,12-13,15-20,32,36-40,46,48,57H,5-7,9-11,14,21-31,33-35H2,1-4H3,(H,58,68)(H2,59,60,61,64)/f/h58,60-61H
InChI_3D1S/C56H75N9O9S2/c1-38(2)34-60-50-19-20-59-56(64-50)61-35-44-36-75-53(62-44)42-17-15-41(16-18-42)52(68)58-21-23-70-24-25-71-26-27-72-28-29-73-30-31-74-45-13-8-12-43(32-45)51(67)47-37-76-54(63-47)48-14-9-22-65(48)55(69)46(33-49(66)39(3)57-4)40-10-6-5-7-11-40/h8,12-13,15-20,32,36-40,46,48,57H,5-7,9-11,14,21-31,33-35H2,1-4H3,(H,58,68)(H2,59,60,61,64)/t39-,46-,48-/m0/s1
AuxInfo1/1/N:38,39,37,40,27,28,29,1,30,32,33,4,7,31,5,6,2,3,8,10,43,34,45,48,49,52,53,51,50,47,46,9,42,44,41,12,11,56,54,36,14,13,15,18,16,55,17,35,25,19,23,24,20,21,26,22,65,64,57,62,63,59,58,60,61,68,66,67,69,71,73,74,72,70,75,76/E:(1,2)(6,7)(10,11)(15,16)(17,18)/F:m/E:m/rA:151cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;;d8;;;s2d3;s5d6;s4d9;d7s9;d11;d12;s8;s13;;;s15s17;s14;;;;s27;s27;;s30;s28;s29;s30;s21s31;s32s33;;;;;s18;s25;;;s43;;s46;;s48;;s50;;s52;s25s37;s26s36s42;s38s39s44;s10d22;s17d21;s18d20;d19s22;s26s34s35;s19s44;s22s41;s24s43;s40s54;d23;d24;d25;d26;s16s46;s45s48;s47s50;s49s52;s51s53;s12s20;s11s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s55;s56;s62;s63;s64;s65;/rC:-10.1774,8.872,0;3.2966,6.7646,0;4.6973,5.7407,0;-11.1714,8.9823,0;3.8898,7.5761,0;5.2905,6.5523,0;-9.5842,9.6835,0;;-10.9849,10.7074,0;0,1.0051,0;-12.855,8.2417,0;1.8015,4.0938,0;3.7034,5.851,0;4.8898,7.4741,0;-11.5781,9.8958,0;-9.985,10.6053,0;-13.1614,9.1936,0;2.608,3.5026,0;.8674,-.4976,0;3.1133,5.0437,0;-14.4746,8.2419,0;1.7348,1.0051,0;-12.5725,10.0018,0;5.9225,8.8869,0;-17.231,3.9763,0;-17.1204,6.2096,0;-21.5666,5.6699,0;-20.8447,6.3619,0;-21.334,4.6973,0;-17.3429,8.7912,0;-16.3473,8.6833,0;-19.8803,6.0784,0;-20.3696,4.4138,0;-17.7501,7.8779,0;-16.1398,7.7035,0;-19.6379,5.1029,0;-16.3461,2.873,0;-1.3647,-1.6316,0;-.3647,-3.3636,0;-14.6513,4.5641,0;2.6052,2.5026,0;-17.6334,4.8917,0;4.5242,9.909,0;.0014,-1.9976,0;3.5299,10.0164,0;-8.4006,11.3052,0;-7.4064,11.1978,0;1.5415,10.2312,0;.5473,10.3386,0;-5.418,10.983,0;-4.4238,10.8756,0;-1.4411,10.5534,0;-2.4353,10.6608,0;-16.2369,3.8671,0;-18.0358,5.8072,0;-.8647,-2.4976,0;.8674,1.5126,0;-14.1628,9.1937,0;3.4191,4.0899,0;1.7348,0,0;-17.0112,7.2036,0;.8674,-1.4976,0;2.6023,1.5026,0;5.5184,9.8016,0;-15.2429,3.7579,0;-12.9779,10.9159,0;6.9167,8.7795,0;-17.8225,3.17,0;-16.3141,5.618,0;-9.3949,11.4126,0;2.5357,10.1238,0;-6.4122,11.0904,0;-.4469,10.446,0;-3.4296,10.7682,0;2.1088,5.0457,0;-13.6623,7.6511,0;-9.976,8.4143,0;2.7994,6.8176,0;4.8987,5.2831,0;-11.4664,8.5786,0;3.6864,8.0329,0;5.7875,6.4971,0;-9.0873,9.6283,0;-.4327,-.2506,0;-11.1883,11.1641,0;-.4337,1.2538,0;-12.3795,8.0873,0;1.3258,3.9398,0;-22.0249,5.4701,0;-21.8439,6.086,0;-21.2478,6.6577,0;-20.6229,6.81,0;-21.3901,4.2005,0;-21.8331,4.6668,0;-17.2378,9.28,0;-17.8182,8.9464,0;-15.8499,8.7348,0;-16.3461,9.1833,0;-19.8257,6.5754,0;-19.3814,6.1119,0;-19.9683,4.1157,0;-20.5927,3.9663,0;-18.1825,8.129,0;-18.0459,7.4748,0;-15.9374,7.2463,0;-19.3619,4.686,0;-16.8431,2.9277,0;-15.8491,2.8184,0;-16.4007,2.376,0;-.9316,-1.3816,0;-1.7977,-1.8816,0;-1.6147,-1.1986,0;-.7977,-3.6136,0;-.1147,-3.7966,0;.0684,-3.1136,0;-15.0544,4.8599,0;-14.2482,4.2683,0;-14.3555,4.9672,0;3.1052,2.5011,0;2.1052,2.504,0;-18.0911,4.6905,0;-17.1757,5.0929,0;4.4705,9.4119,0;4.5779,10.4061,0;.2514,-2.4306,0;-.2486,-1.5646,0;3.5836,10.5135,0;3.4762,9.5193,0;-8.3469,11.8023,0;-8.4543,10.8081,0;-7.4601,10.7007,0;-7.3527,11.6949,0;1.4878,9.7341,0;1.5952,10.7283,0;.601,10.8357,0;.4936,9.8415,0;-5.3643,11.4801,0;-5.4717,10.4859,0;-4.4775,10.3785,0;-4.3701,11.3727,0;-1.4948,10.0563,0;-1.3874,11.0505,0;-2.3816,11.1579,0;-2.489,10.1637,0;-16.1823,4.3641,0;-18.237,6.2649,0;-1.2977,-2.7476,0;1.3004,-1.7476,0;3.0346,1.2513,0;5.8134,10.2052,0;-15.0417,3.3001,0;
DuplicatesCHEMBL5197277_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197277_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197277_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197277_p0.sdf