CompChem-Database: details for selected entry

CHEMBL5185497 (2527286)

FormulaC62H77F2N7O10S
MW1150.39
InChIKeyJYUPAZURPCCGRU-CUQNCASBNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms159
Number_Heavy_Atoms82
Number_Rings9
Number_Bonds167
Rotat_Bonds30
Unbranched_Chain9
Chiral_Centers4
ONatoms17
HB_Donor4
HB_Acceptor8
OpenEye_HB_Donors4
OpenEye_HB_Acceptors10
Lipinski_HB_Donors4
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP6.78
logP9.5681
PSA239.09
MR317.407
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-401.60128
PM7_Total_Energy_ev-14018.96864
PM7_Electronic_Energy_ev-201274.88736
PM7_Dipole_Debye3.58498
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.333
PM7_LUMO_Energy_ev-1.238
PM7_COSMO_Area_square_ang1012.91
PM7_COSMO_Volue_cubic_ang1430.52
PM7_Electron_Affinity_ev1.238
PM7_Ionization_Energy_ev8.333
PM7_Energy_Gap_ev7.095
PM7_Global_Hardness_ev3.5475
PM7_Global_Softness_ev0.28188865398167723
PM7_Chemical_Potential_ev-4.7855
PM7_Electronigativity_ev4.7855
PM7_Back_Donation_Energy_ev-0.886875
PM7_Electrophilicity_ev3.2277674770965468
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethyl-butanoyl]-~{N}-[[2-[2-[2-[3-[4-[4-[[(2~{R})-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanoyl]amino]phenoxy]-1-piperidyl]-3-oxo-propoxy]ethoxy]ethoxy]-4-(4-methylthiazol-5-yl)phenyl]methyl]-4-hydroxy-pyrrolidine-2-carboxamide
SMILESc1cc(c(cc1c2c(ncs2)C)OCCOCCOCCC(=O)N3CCC(CC3)Oc4ccc(cc4)NC(=O)C(C5CCC(CC5)c6ccnc7c6cc(cc7)F)C)CNC(=O)C8CC(CN8C(=O)C(C(C)(C)C)NC(=O)C9(CC9)F)O
Canonical_SMILESO[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)C1(F)CC1)C(=O)NCc1ccc(cc1OCCOCCOCCC(=O)N1CC[C@H](CC1)Oc1ccc(cc1)NC(=O)[C@@H]([C@@H]1CC[C@@H](CC1)c1ccnc2c1cc(F)cc2)C)c1scnc1C
InChI1/C62H77F2N7O10S/c1-38(40-6-8-41(9-7-40)49-18-24-65-51-17-12-44(63)33-50(49)51)57(74)68-45-13-15-47(16-14-45)81-48-19-25-70(26-20-48)54(73)21-27-78-28-29-79-30-31-80-53-32-42(55-39(2)67-37-82-55)10-11-43(53)35-66-58(75)52-34-46(72)36-71(52)59(76)56(61(3,4)5)69-60(77)62(64)22-23-62/h10-18,24,32-33,37-38,40-41,46,48,52,56,72H,6-9,19-23,25-31,34-36H2,1-5H3,(H,66,75)(H,68,74)(H,69,77)/f/h66,68-69H
InChI_3D1S/C62H77F2N7O10S/c1-38(40-6-8-41(9-7-40)49-18-24-65-51-17-12-44(63)33-50(49)51)57(74)68-45-13-15-47(16-14-45)81-48-19-25-70(26-20-48)54(73)21-27-78-28-29-79-30-31-80-53-32-42(55-39(2)67-37-82-55)10-11-43(53)35-66-58(75)52-34-46(72)36-71(52)59(76)56(61(3,4)5)69-60(77)62(64)22-23-62/h10-18,24,32-33,37-38,40-41,46,48,52,56,72H,6-9,19-23,25-31,34-36H2,1-5H3,(H,66,75)(H,68,74)(H,69,77)/t38-,40-,41+,46-,52+,56-/m1/s1
AuxInfo1/1/N:49,48,50,51,52,32,33,30,31,1,2,8,4,5,6,7,3,9,36,37,54,34,35,12,39,40,55,58,59,57,56,11,10,38,53,41,13,61,24,44,42,15,17,22,19,46,20,45,16,14,18,43,21,27,23,60,29,25,28,26,62,47,80,81,63,68,64,67,69,65,66,75,72,74,70,73,71,78,79,77,76,82/E:(3,4,5)(6,7)(8,9)(13,14)(15,16)(19,20)(22,23)(25,26)/F:m/E:m/rA:159cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;d3;;;;d9;;s10;s1d11;s9d14;s2;s3s14;s4d5;s6d7;s11d17;s8d10;s15;d23;;;;;;;;s30;s31;;s34;;;;s36;s37;;s16s30s31;s25s38;s32s33;s36s37;s38s41;s26s34s35;s24;;;;;s17;s27;s54;;s56;;s58;s28;s29s44s49;s50s51s52s60;s12d18;d13s24;s27s39s40;s28s41s43;s19s29;s25s53;s26s60;d25;d26;d27;d28;d29;s46;s20s45;s21s56;s55s58;s57s59;s22;s47;s13s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;s46;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s61;s67;s68;s69;s75;/rC:21.8709,-14.0926,0;21.5227,-15.03,0;.8707,1.5185,0;6.844,-7.3127,0;6.8588,-5.5777,0;7.8492,-7.3212,0;7.864,-5.5863,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;20.246,-13.4838,0;3.4848,1.0014,0;21.6647,-10.7648,0;1.7371,0,0;21.2376,-13.3186,0;2.6039,-.5053,0;20.5311,-15.1952,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;19.8878,-14.4229,0;;21.5898,-12.3827,0;22.5549,-12.1205,0;20.4726,-17.8403,0;21.8588,-21.6681,0;13.0453,-9.0459,0;20.4379,-21.1689,0;4.8614,-5.5622,0;2.2433,-3.1917,0;3.5796,-2.0852,0;2.8843,-3.966,0;4.2207,-2.8594,0;23.2402,-21.0011,0;23.8247,-21.8125,0;10.3878,-8.9764,0;10.9966,-7.3518,0;18.9684,-19.0348,0;11.329,-9.3292,0;11.9379,-7.7045,0;18.7313,-20.6393,0;2.5941,-2.2553,0;19.8633,-19.4808,0;3.8763,-3.8038,0;10.2263,-7.9895,0;18.2684,-19.7511,0;22.828,-21.9143,0;23.3351,-12.7461,0;3.8529,-6.5537,0;19.6994,-24.0766,0;18.9763,-22.8612,0;20.9148,-23.3536,0;20.183,-16.1326,0;13.8174,-8.4104,0;14.4529,-9.1825,0;18.2659,-13.8151,0;17.6304,-13.043,0;15.7239,-10.7267,0;16.3594,-11.4988,0;20.1918,-22.1382,0;3.8614,-5.5537,0;19.9456,-23.1074,0;2.6125,1.5125,0;22.6012,-11.1202,0;12.1089,-8.695,0;19.7217,-20.4711,0;5.354,-6.4324,0;19.8348,-17.0701,0;21.161,-22.3843,0;21.4585,-17.6731,0;21.5874,-20.7056,0;13.2096,-10.0323,0;21.4004,-20.8975,0;5.3687,-4.7005,0;16.8103,-20.7187,0;9.3642,-6.4666,0;18.9014,-14.5872,0;15.0884,-9.9546,0;16.9949,-12.2709,0;-.8653,-.5013,0;22.7546,-22.9116,0;21.0371,-11.5491,0;22.3641,-14.0104,0;21.841,-15.4156,0;.8707,2.0185,0;6.5897,-7.7432,0;6.6119,-5.143,0;8.0942,-7.7571,0;8.1164,-5.1547,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;19.9294,-13.0968,0;3.9191,1.2491,0;21.5329,-10.2825,0;1.8124,-2.9381,0;1.919,-3.5723,0;4.014,-1.8376,0;3.4108,-1.6146,0;2.4492,-4.2123,0;3.0504,-4.4376,0;4.653,-3.1106,0;4.5438,-2.4779,0;23.5891,-20.6429,0;22.827,-20.7195,0;23.9609,-22.2936,0;24.2749,-21.5949,0;9.8878,-8.9707,0;10.2958,-9.4679,0;11.2503,-6.9209,0;10.616,-7.0275,0;18.5765,-18.7243,0;19.2366,-18.6128,0;11.0741,-9.7593,0;11.7077,-9.6557,0;12.4379,-7.7073,0;12.0284,-7.2127,0;18.8657,-21.1209,0;18.2662,-20.8231,0;2.1024,-2.1648,0;20.3479,-19.604,0;4.3683,-3.8928,0;9.7547,-8.1556,0;17.9496,-19.3659,0;23.0223,-13.1362,0;23.6478,-12.356,0;23.7251,-13.0589,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;20.184,-24.1997,0;19.2148,-23.9535,0;19.5763,-24.5612,0;18.8533,-23.3458,0;19.0994,-22.3766,0;18.4917,-22.7381,0;21.0379,-22.869,0;20.7917,-23.8382,0;21.3994,-23.4767,0;20.6517,-16.3067,0;19.7142,-15.9586,0;14.2034,-8.0926,0;13.4996,-8.0243,0;14.0668,-9.5002,0;14.8389,-8.8647,0;17.8798,-14.1329,0;18.6519,-13.4974,0;18.0164,-12.7253,0;17.2443,-13.3608,0;16.1099,-10.4089,0;15.3378,-11.0444,0;15.9733,-11.8165,0;16.7454,-11.181,0;19.7071,-22.0151,0;3.3614,-5.5494,0;5.1003,-6.8633,0;19.3419,-17.1537,0;21.2967,-22.8656,0;16.3626,-20.4962,0;
DuplicatesCHEMBL5185497
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185497.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185497.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185497.sdf