CompChem-Database: details for selected entry

CHEMBL5186540 (2528394)

FormulaC85H106ClN13O20S2
MW1729.42
InChIKeyGUAIXCVBDDVIPJ-HQMYAUOTNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms228
Number_Heavy_Atoms121
Number_Rings8
Number_Bonds235
Rotat_Bonds62
Unbranched_Chain6
Chiral_Centers4
ONatoms33
HB_Donor13
HB_Acceptor22
OpenEye_HB_Donors12
OpenEye_HB_Acceptors17
Lipinski_HB_Donors12
Lipinski_HB_Acceptors33
Lipinski_Violations3
XLogP30
XLogP4.32
logP13.4167
PSA510.88
MR460.634
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-755.95924
PM7_Total_Energy_ev-20819.84313
PM7_Electronic_Energy_ev-420450.74837
PM7_Dipole_Debye38.74696
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.437
PM7_LUMO_Energy_ev-1.998
PM7_COSMO_Area_square_ang1174.05
PM7_COSMO_Volue_cubic_ang2100.97
PM7_Electron_Affinity_ev1.998
PM7_Ionization_Energy_ev8.437
PM7_Energy_Gap_ev6.439
PM7_Global_Hardness_ev3.2195
PM7_Global_Softness_ev0.31060723714862554
PM7_Chemical_Potential_ev-5.2175
PM7_Electronigativity_ev5.2175
PM7_Back_Donation_Energy_ev-0.804875
PM7_Electrophilicity_ev4.227722666563131
OPENEYE_Name1-[6-[[1-[3-[[(2~{S})-2-[[(2~{S})-2-[[4-[[6-[[(5~{S})-5-carboxy-5-[[(1~{S})-1,3-dicarboxypropyl]carbamoylamino]pentyl]-[(3-chlorophenyl)methyl]amino]-6-oxo-hexyl]amino]-4-oxo-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propyl]triazol-4-yl]methylamino]-6-oxo-hexyl]-3,3-dimethyl-2-[(1~{E},3~{E},5~{E})-5-(1,3,3-trimethyl-5-sulfo-indolin-2-ylidene)penta-1,3-dienyl]indol-1-ium-5-sulfonate
SMILESc1ccc(cc1)CC(C(=O)NC(C(=O)NCCCn2cc(nn2)CNC(=O)CCCCC[N+]3=C(C(c4c3ccc(c4)S(=O)(=O)[O-])(C)C)C=CC=CC=C5C(c6cc(ccc6N5C)S(=O)(=O)O)(C)C)Cc7ccc(cc7)O)NC(=O)CCC(=O)NCCCCCC(=O)N(Cc8cccc(c8)Cl)CCCCC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O
Canonical_SMILESO=C(N[C@H](C(=O)N[C@H](C(=O)NCCCn1nnc(c1)CNC(=O)CCCCC[N]1=C(/C=C/C=C/C=C2/N(C)c3c(C2(C)C)cc(cc3)S(=O)(=O)O)C(c2c1ccc(c2)S(=O)(=O)O)(C)C)Cc1ccc(cc1)O)Cc1ccccc1)CCC(=O)NCCCCCC(=O)N(Cc1cccc(c1)Cl)CCCC[C@@H](C(=O)O)NC(=O)N[C@H](C(=O)O)CCC(=O)O
InChI1/C85H106ClN13O20S2/c1-84(2)64-51-62(120(114,115)116)35-38-70(64)96(5)72(84)27-12-7-13-28-73-85(3,4)65-52-63(121(117,118)119)36-39-71(65)99(73)47-18-9-14-29-74(101)89-53-60-55-98(95-94-60)46-21-44-88-79(107)68(50-57-31-33-61(100)34-32-57)91-80(108)69(49-56-22-10-6-11-23-56)90-76(103)41-40-75(102)87-43-17-8-15-30-77(104)97(54-58-24-20-25-59(86)48-58)45-19-16-26-66(81(109)110)92-83(113)93-67(82(111)112)37-42-78(105)106/h6-7,10-13,20,22-25,27-28,31-36,38-39,48,51-52,55,66-69H,8-9,14-19,21,26,29-30,37,40-47,49-50,53-54H2,1-5H3,(H12-,87,88,89,90,91,92,93,100,101,102,103,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119)/f/h87-93,100,105,109,111,114H
InChI_3D1S/C85H107ClN13O20S2/c1-84(2)64-51-62(120(114,115)116)35-38-70(64)96(5)72(84)27-12-7-13-28-73-85(3,4)65-52-63(121(117,118)119)36-39-71(65)99(73)47-18-9-14-29-74(101)89-53-60-55-98(95-94-60)46-21-44-88-79(107)68(50-57-31-33-61(100)34-32-57)91-80(108)69(49-56-22-10-6-11-23-56)90-76(103)41-40-75(102)87-43-17-8-15-30-77(104)97(54-58-24-20-25-59(86)48-58)45-19-16-26-66(81(109)110)92-83(113)93-67(82(111)112)37-42-78(105)106/h6-7,10-13,20,22-25,27-28,31-36,38-39,48,51-52,55,66-69,100H,8-9,14-19,21,26,29-30,37,40-47,49-50,53-54H2,1-5H3,(H,87,102)(H,88,107)(H,89,101)(H,90,103)(H,91,108)(H,105,106)(H,109,110)(H,111,112)(H2,92,93,113)(H,114,115,116)(H,117,118,119)/b12-7+,28-13+,72-27+/t66-,67-,68-,69-/m0/s1
AuxInfo1/2/N:52,53,54,55,56,1,39,70,69,2,3,37,38,66,67,71,73,72,74,4,76,5,6,7,16,75,35,36,61,64,8,9,12,13,14,15,68,10,11,62,63,65,79,81,80,77,78,19,57,58,17,18,60,59,20,23,24,25,31,32,28,30,29,21,22,85,84,82,83,26,27,33,34,40,41,42,43,46,44,45,48,47,49,50,51,121,92,93,91,94,95,97,96,86,87,89,98,88,90,114,100,101,102,103,106,115,104,105,108,117,107,116,109,112,113,118,99,110,111,120,119/E:(1,2)(3,4)(10,11)(22,23)(31,32)(33,34)(105,106)(109,110)(111,112)(114,115,116)(117,118,119)/F:52,53,54,55,56,1,39,70,69,2,3,37,38,66,67,71,73,72,74,4,76,5,6,7,16,75,35,36,61,64,8,9,12,13,14,15,68,10,11,62,63,65,79,81,80,77,78,19,57,58,17,18,60,59,20,23,24,25,31,32,28,30,29,21,22,85,84,82,83,26,27,33,34,40,41,42,43,46,44,45,48,47,49,50,51,121,92,93,91,94,95,97,96,86,87,89,98,88,90,114,100,101,102,103,115,106,104,105,117,108,116,107,109,118,112,113,99,110,111,120,119/E:(1,2)(3,4)(10,11)(22,23)(31,32)(33,34)(115,116)(117,118,119)/CRV:99+1,117-1,120.6,121.6/rA:227cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNNNNNNO-OOOOOOOOOOOOOOOOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;;d8;s9;d10;d11;s4;;;;;s17;s18;d5s6;s8d9;s7d19;s10d21;s11d22;s12d13;s15d18;s14d17;d16s19;d20;;;w33;s34;s35;w36;w37s38;;;;;;;;;;;s21s33;s22s34;s50;s50;s51;s51;;s23;s24;s25;s32;s40;s41;s42s62;s43;s46;s61;s64;s65;s66;s67;;s69;s70;s71;s71;;s76;s72;s73;s74;s76;s44s58;s45s57;s47s68;s48s75;s32;d86;s20s77s87;s26s33s56;s27d34s78;s40s60;s41s79;s44s81;s42s83;s45s82;s49s84;s49s85;s43s59s80;;d40;d41;d42;d43;d44;d45;d46;d47;d48;d49;;;;;s28;s46;s47;s48;;s29s99d110d111;s30d112d113s118;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s35;s36;s37;s38;s39;s52;s52;s52;s53;s53;s53;s54;s54;s54;s55;s55;s55;s56;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s68;s69;s69;s70;s70;s71;s71;s72;s72;s73;s73;s74;s74;s75;s75;s76;s76;s77;s77;s78;s78;s79;s79;s80;s80;s81;s81;s82;s83;s84;s85;s91;s92;s93;s94;s95;s96;s97;s114;s115;s116;s117;s118;/rC:-.3004,16.2515,0;-.6093,15.3004,0;-.9654,16.9984,0;-11.0702,20.0465,0;-1.5931,15.0941,0;-1.9492,16.7921,0;-10.0924,20.256,0;.2075,11.8955,0;-.1486,13.5936,0;.868,1.5138,0;9.2432,6.3499,0;1.1913,12.1018,0;.8352,13.7999,0;0,1.0058,0;10.1171,6.8477,0;-11.7419,20.7944,0;.868,-.4978,0;10.9854,5.3443,0;-10.451,21.9536,0;-.0414,8.1966,0;1.736,-.0012,0;10.1214,4.8408,0;-2.268,15.8389,0;-.4574,12.6424,0;-9.7794,21.2058,0;1.736,1.0058,0;9.2493,5.3442,0;1.5102,13.055,0;10.9882,6.3449,0;;-11.4357,21.7517,0;.3666,7.2837,0;3.2858,.5023,0;8.9106,3.7502,0;5.0358,.5024,0;8.0357,2.2346,0;5.5357,1.3685,0;7.0357,2.2346,0;6.5357,1.3685,0;2.632,5.917,0;-8.3575,14.4251,0;-5.4213,15.0408,0;-7.1549,20.8713,0;-3.3936,12.0267,0;-3.5703,13.5223,0;-8.9761,31.9926,0;-6.2298,30.4247,0;-5.3137,26.0557,0;-6.6193,28.0625,0;2.6938,-.3125,0;9.9122,3.8556,0;3.5598,-.8125,0;1.9819,-1.9112,0;9.9124,2.8556,0;11.6527,3.673,0;3.0028,2.268,0;-3.9808,15.4797,0;-1.4361,12.4372,0;-8.8007,21.411,0;1.3447,7.0759,0;3.6102,5.7092,0;-7.3788,14.6303,0;-6.4001,14.8355,0;-7.4665,19.9211,0;-8.309,31.2476,0;4.5884,5.5014,0;-7.7781,18.9709,0;-7.6419,30.5026,0;5.5665,5.2936,0;-8.0897,18.0206,0;-6.8871,24.4669,0;6.5447,5.0858,0;-8.4013,17.0704,0;-7.1987,23.5167,0;-6.5755,25.4171,0;-2.371,9.5866,0;-1.7039,8.8416,0;7.5229,4.878,0;-8.713,16.1202,0;-7.5103,22.5665,0;-3.0381,10.3316,0;-2.4149,12.232,0;-3.7755,14.501,0;-6.9748,29.7576,0;-6.2639,26.3673,0;-.3785,6.6144,0;-1.2465,7.1142,0;-1.0368,8.0966,0;2.6938,1.3169,0;8.501,4.6702,0;2.3229,6.868,0;-9.0246,15.17,0;-3.7052,11.0765,0;-4.7542,14.2958,0;-2.6201,13.2107,0;-6.3077,29.0127,0;-5.9522,27.3175,0;-7.822,21.6162,0;12.7216,7.3426,0;1.963,5.1738,0;-8.6691,13.4748,0;-5.1097,15.991,0;-6.1761,21.0765,0;-4.0607,12.7717,0;-4.3153,12.8552,0;-9.9548,31.7873,0;-5.2796,30.1131,0;-5.1084,25.0769,0;-7.598,27.8572,0;12.3538,5.9771,0;11.3561,7.7104,0;-.3641,-1.3666,0;-1.3666,.3641,0;2.4889,13.2603,0;-8.6645,32.9428,0;-6.4351,31.4034,0;-4.5687,26.7228,0;-1.7306,-1.0025,0;11.8549,6.8437,0;-.8653,-.5013,0;-12.1039,22.4957,0;.1889,16.3541,0;-.2752,14.9283,0;-.8089,17.4733,0;-11.2247,19.5709,0;-1.7475,14.6185,0;-2.2816,17.1656,0;-9.7583,19.884,0;.051,11.4206,0;-.4827,13.9656,0;.868,2.0138,0;8.8102,6.5998,0;1.5238,11.7283,0;.9896,14.2754,0;-.4337,1.2545,0;10.1185,7.3477,0;-12.2308,20.6896,0;.8677,-.9978,0;11.4186,5.0946,0;-10.2945,22.4285,0;.2093,8.6292,0;5.2858,.0694,0;8.2857,1.8016,0;5.2857,1.8015,0;6.7857,2.6676,0;6.7858,.9355,0;3.8098,-.3795,0;3.9928,-1.0625,0;3.3098,-1.2455,0;2.4387,-2.1146,0;1.7785,-2.3679,0;1.5252,-1.7078,0;9.4124,2.8555,0;10.4124,2.8557,0;9.9125,2.3556,0;11.6005,3.1757,0;11.7049,4.1703,0;12.15,3.6208,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-4.4701,15.3771,0;-4.0834,15.9691,0;-1.5388,12.9266,0;-1.3335,11.9478,0;-8.9033,21.9004,0;-8.6981,20.9217,0;1.2408,6.5868,0;1.4486,7.5649,0;3.5063,5.2201,0;3.7141,6.1983,0;-7.2762,14.1409,0;-7.48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DuplicatesCHEMBL5186540
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186540.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186540.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186540.sdf