CompChem-Database: details for selected entry

CHEMBL5188670_p0 (2530658)

FormulaC58H76N10O8S
MW1073.36
InChIKeyQKJDMLXKICPSEL-OQKWGMKBNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms153
Number_Heavy_Atoms77
Number_Rings8
Number_Bonds160
Rotat_Bonds31
Unbranched_Chain10
Chiral_Centers5
ONatoms18
HB_Donor6
HB_Acceptor7
OpenEye_HB_Donors6
OpenEye_HB_Acceptors10
Lipinski_HB_Donors6
Lipinski_HB_Acceptors18
Lipinski_Violations4
XLogP30
XLogP7.04
logP8.9847
PSA247.53
MR302.626
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-245.06698
PM7_Total_Energy_ev-12551.25625
PM7_Electronic_Energy_ev-208783.89406
PM7_Dipole_Debye10.61141
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.36
PM7_LUMO_Energy_ev-0.766
PM7_COSMO_Area_square_ang808.46
PM7_COSMO_Volue_cubic_ang1339.34
PM7_Electron_Affinity_ev0.766
PM7_Ionization_Energy_ev8.36
PM7_Energy_Gap_ev7.594
PM7_Global_Hardness_ev3.797
PM7_Global_Softness_ev0.2633658151171978
PM7_Chemical_Potential_ev-4.563
PM7_Electronigativity_ev4.563
PM7_Back_Donation_Energy_ev-0.94925
PM7_Electrophilicity_ev2.741765736107453
OPENEYE_Name(2~{S},4~{S})-1-[(2~{S})-2-cyclohexyl-2-[[(2~{S})-2-(methylamino)propanoyl]amino]acetyl]-4-[3-[2-[2-[2-[[4-[4-[[[4-(isobutylamino)pyrimidin-2-yl]amino]methyl]thiazol-2-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]phenoxy]-~{N}-[(1~{R})-tetralin-1-yl]pyrrolidine-2-carboxamide
SMILESc1ccc2c(c1)CCCC2NC(=O)C3CC(CN3C(=O)C(C4CCCCC4)NC(=O)C(C)NC)Oc5cccc(c5)OCCOCCOCCNC(=O)c6ccc(cc6)c7nc(cs7)CNc8nccc(n8)NCC(C)C
Canonical_SMILESCN[C@H](C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2c1cccc2)Oc1cccc(c1)OCCOCCOCCNC(=O)c1ccc(cc1)c1scc(n1)CNc1nccc(n1)NCC(C)C)C1CCCCC1)C
InChI1/C58H76N10O8S/c1-38(2)34-62-51-24-25-61-58(66-51)63-35-44-37-77-56(64-44)43-22-20-42(21-23-43)54(70)60-26-27-73-28-29-74-30-31-75-45-16-11-17-46(32-45)76-47-33-50(55(71)65-49-19-10-15-40-12-8-9-18-48(40)49)68(36-47)57(72)52(41-13-6-5-7-14-41)67-53(69)39(3)59-4/h8-9,11-12,16-18,20-25,32,37-39,41,47,49-50,52,59H,5-7,10,13-15,19,26-31,33-36H2,1-4H3,(H,60,70)(H,65,71)(H,67,69)(H2,61,62,63,66)/f/h60,62-63,65,67H
InChI_3D1S/C58H76N10O8S/c1-38(2)34-62-51-24-25-61-58(66-51)63-35-44-37-77-56(64-44)43-22-20-42(21-23-43)54(70)60-26-27-73-28-29-74-30-31-75-45-16-11-17-46(32-45)76-47-33-50(55(71)65-49-19-10-15-40-12-8-9-18-48(40)49)68(36-47)57(72)52(41-13-6-5-7-14-41)67-53(69)39(3)59-4/h8-9,11-12,16-18,20-25,32,37-39,41,47,49-50,52,59H,5-7,10,13-15,19,26-31,33-36H2,1-4H3,(H,60,70)(H,65,71)(H,67,69)(H2,61,62,63,66)/t39-,47-,49+,50-,52-/m0/s1
AuxInfo1/1/N:45,46,44,47,32,33,34,1,2,31,3,8,36,37,30,11,10,9,35,6,7,4,5,12,14,49,51,54,55,53,52,13,38,50,48,39,15,58,57,18,42,17,16,22,21,20,43,19,40,41,23,56,29,26,27,24,28,25,68,65,59,63,64,60,66,61,67,62,72,69,70,71,75,76,74,73,77/E:(1,2)(6,7)(13,14)(20,21)(22,23)/F:m/E:m/rA:153cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;s1;s2;d3;s3;;;d12;;s4d5;s6d7;d8;d9s18;s10d13;d11s13;d15;s12;s16;;s17;;;;s18;s30;;s32;s32;s31;s33;s34;;;s19s35;s27s38;s36s37;s38s39;;;;;s22;;;s49;;s52;;s54;s28s42;s29s44;s45s46s50;s14d25;s22d24;d23s25;s28s39s41;s23s50;s25s48;s26s49;s27s40;s29s56;s47s57;d26;d27;d28;d29;s20s43;s21s52;s51s54;s53s55;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s57;s58;s63;s64;s65;s66;s67;s68;/rC:6.8879,24.3773,0;7.2302,23.4317,0;12.7921,15.3296,0;3.2966,6.7646,0;4.6973,5.7407,0;3.8898,7.5761,0;5.2905,6.5523,0;7.5346,25.1408,0;8.2191,23.2496,0;13.3799,16.1386,0;11.7927,15.4375,0;;11.979,17.1625,0;0,1.0051,0;1.8015,4.0938,0;3.7034,5.851,0;4.8898,7.4741,0;8.5214,24.9685,0;8.8624,24.0224,0;12.9784,17.0545,0;11.3811,16.3545,0;2.608,3.5026,0;.8674,-.4976,0;3.1133,5.0437,0;1.7348,1.0051,0;5.4799,8.2814,0;11.3579,21.9604,0;14.6319,21.3587,0;15.3659,22.6737,0;9.1665,25.7326,0;10.1561,25.5578,0;18.0183,18.4275,0;17.0207,18.4975,0;18.5826,19.2531,0;10.4971,24.6117,0;16.583,19.4024,0;18.1448,20.158,0;12.2784,20.2746,0;13.819,19.7674,0;9.8486,23.8405,0;12.8705,21.0804,0;17.1428,20.2372,0;12.8649,19.4628,0;14.8607,23.9946,0;-1.3647,-1.6316,0;-.3647,-3.3636,0;17.1763,24.6031,0;2.6052,2.5026,0;5.6659,10.0034,0;.0014,-1.9976,0;6.256,10.8107,0;9.7968,15.6546,0;9.2066,14.8473,0;7.4363,12.4254,0;8.0264,13.2327,0;15.5449,20.9509,0;15.7738,23.5867,0;-.8647,-2.4976,0;.8674,1.5126,0;3.4191,4.0899,0;1.7348,0,0;13.8221,20.7719,0;.8674,-1.4976,0;2.6023,1.5026,0;5.0758,9.1961,0;11.3612,22.9604,0;15.9528,21.864,0;16.1816,24.4998,0;6.4741,8.174,0;10.4902,21.4633,0;14.5285,22.3534,0;14.3713,22.5704,0;13.5697,17.861,0;10.3869,16.4619,0;6.8462,11.618,0;8.6165,14.04,0;2.1088,5.0457,0;6.3958,24.4658,0;6.907,23.0502,0;12.9948,14.8725,0;2.7994,6.8176,0;4.8987,5.2831,0;3.6864,8.0329,0;5.7875,6.4971,0;7.3643,25.6109,0;8.3893,22.7794,0;13.877,16.0849,0;11.4988,15.033,0;-.4327,-.2506,0;11.7783,17.6204,0;-.4337,1.2538,0;1.3258,3.9398,0;9.3381,26.2022,0;8.7341,25.9835,0;10.6487,25.6436,0;10.1567,26.0578,0;18.4743,18.2222,0;17.8963,17.9426,0;17.0724,18.0002,0;16.5398,18.3607,0;18.9883,19.5453,0;18.9405,18.904,0;10.8178,24.2282,0;10.9307,24.8607,0;16.1781,19.109,0;16.223,19.7494,0;18.096,20.6556,0;18.6261,20.2933,0;11.9056,19.9414,0;11.9083,20.6108,0;14.3165,19.8177,0;13.9208,19.2778,0;9.6749,23.3716,0;13.0745,21.5369,0;17.2662,20.7217,0;12.431,19.2143,0;14.6568,23.5381,0;15.0646,24.4511,0;14.4042,24.1985,0;-.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;17.1246,25.1005,0;17.2279,24.1058,0;17.6736,24.6548,0;3.1052,2.5011,0;2.1052,2.504,0;6.0696,9.7083,0;5.2623,10.2985,0;.2514,-2.4306,0;-.2486,-1.5646,0;5.8524,11.1058,0;6.6597,10.5157,0;9.3931,15.9497,0;10.2004,15.3596,0;9.6103,14.5522,0;8.803,15.1424,0;7.8399,12.1303,0;7.0326,12.7204,0;7.6227,13.5277,0;8.4301,12.9376,0;15.341,20.4944,0;16.2303,23.3828,0;-1.2977,-2.7476,0;1.3004,-1.7476,0;3.0346,1.2513,0;4.5787,9.2498,0;11.795,23.209,0;16.4501,21.9156,0;15.8882,24.9047,0;
DuplicatesCHEMBL5188670_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188670_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188670_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188670_p0.sdf