CompChem-Database: details for selected entry

CHEMBL5186171 (2527998)

FormulaC60H73F2N7O9S
MW1106.34
InChIKeyPMSRARYWWBADAR-YYZMOKPRNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms152
Number_Heavy_Atoms79
Number_Rings9
Number_Bonds160
Rotat_Bonds27
Unbranched_Chain6
Chiral_Centers4
ONatoms16
HB_Donor4
HB_Acceptor8
OpenEye_HB_Donors4
OpenEye_HB_Acceptors9
Lipinski_HB_Donors4
Lipinski_HB_Acceptors16
Lipinski_Violations3
XLogP30
XLogP6.81
logP9.5515
PSA229.86
MR306.708
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-368.4985
PM7_Total_Energy_ev-13424.57654
PM7_Electronic_Energy_ev-184656.3792
PM7_Dipole_Debye3.53445
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.552
PM7_LUMO_Energy_ev-1.277
PM7_COSMO_Area_square_ang991.73
PM7_COSMO_Volue_cubic_ang1349.47
PM7_Electron_Affinity_ev1.277
PM7_Ionization_Energy_ev8.552
PM7_Energy_Gap_ev7.275
PM7_Global_Hardness_ev3.6375
PM7_Global_Softness_ev0.27491408934707906
PM7_Chemical_Potential_ev-4.9145
PM7_Electronigativity_ev4.9145
PM7_Back_Donation_Energy_ev-0.909375
PM7_Electrophilicity_ev3.3199051890034363
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethyl-butanoyl]-~{N}-[[2-[2-[3-[4-[4-[[(2~{R})-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanoyl]amino]phenoxy]-1-piperidyl]-3-oxo-propoxy]ethoxy]-4-(4-methylthiazol-5-yl)phenyl]methyl]-4-hydroxy-pyrrolidine-2-carboxamide
SMILESc1cc(c(cc1c2c(ncs2)C)OCCOCCC(=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(cc1OCCOCCC(=O)N1CC[C@H](CC1)Oc1ccc(cc1)NC(=O)[C@@H]([C@@H]1CC[C@@H](CC1)c1ccnc2c1cc(F)cc2)C)c1scnc1C
InChI1/C60H73F2N7O9S/c1-36(38-6-8-39(9-7-38)47-18-24-63-49-17-12-42(61)31-48(47)49)55(72)66-43-13-15-45(16-14-43)78-46-19-25-68(26-20-46)52(71)21-27-76-28-29-77-51-30-40(53-37(2)65-35-79-53)10-11-41(51)33-64-56(73)50-32-44(70)34-69(50)57(74)54(59(3,4)5)67-58(75)60(62)22-23-60/h10-18,24,30-31,35-36,38-39,44,46,50,54,70H,6-9,19-23,25-29,32-34H2,1-5H3,(H,64,73)(H,66,72)(H,67,75)/f/h64,66-67H
InChI_3D1S/C60H73F2N7O9S/c1-36(38-6-8-39(9-7-38)47-18-24-63-49-17-12-42(61)31-48(47)49)55(72)66-43-13-15-45(16-14-43)78-46-19-25-68(26-20-46)52(71)21-27-76-28-29-77-51-30-40(53-37(2)65-35-79-53)10-11-41(51)33-64-56(73)50-32-44(70)34-69(50)57(74)54(59(3,4)5)67-58(75)60(62)22-23-60/h10-18,24,30-31,35-36,38-39,44,46,50,54,70H,6-9,19-23,25-29,32-34H2,1-5H3,(H,64,73)(H,66,72)(H,67,75)/t36-,38-,39+,44-,50+,54-/m1/s1
AuxInfo1/1/N:49,48,50,51,52,32,33,30,31,1,2,8,4,5,6,7,3,9,36,37,54,34,35,12,39,40,55,57,56,11,10,38,53,41,13,59,24,44,42,15,17,22,19,46,20,45,16,14,18,43,21,27,23,58,29,25,28,26,60,47,77,78,61,66,62,65,67,63,64,73,70,72,68,71,69,76,75,74,79/E:(3,4,5)(6,7)(8,9)(13,14)(15,16)(19,20)(22,23)(25,26)/F:m/E:m/rA:152cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;s29s44s49;s50s51s52s58;s12d18;d13s24;s27s39s40;s28s41s43;s19s29;s25s53;s26s58;d25;d26;d27;d28;d29;s46;s20s45;s21s56;s55s57;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;s59;s65;s66;s67;s73;/rC:11.6117,-18.6439,0;12.258,-17.8808,0;.8707,1.5185,0;3.0158,-8.5414,0;1.2808,-8.5368,0;3.0131,-9.5466,0;1.2781,-9.542,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;10.2845,-17.5263,0;3.4848,1.0014,0;8.6104,-20.0959,0;1.7371,0,0;10.6267,-18.4715,0;2.6039,-.5053,0;11.9158,-16.9357,0;1.7414,1.0089,0;2.1496,-8.0416,0;2.1443,-10.052,0;10.9273,-16.7536,0;;9.9837,-19.2374,0;10.2284,-20.207,0;14.1925,-15.5877,0;18.2082,-14.9191,0;4.6798,-14.7616,0;17.0765,-13.9255,0;1.2875,-6.5393,0;2.9346,-3.1956,0;1.6106,-2.0742,0;2.2849,-3.9626,0;.961,-2.8413,0;18.3042,-16.4501,0;19.298,-16.5617,0;4.6399,-12.1035,0;3.0086,-12.6941,0;14.496,-13.6911,0;4.9821,-13.0486,0;3.3508,-13.6393,0;15.7781,-12.6977,0;2.5941,-2.2553,0;15.3235,-14.2524,0;1.2948,-3.7894,0;3.6549,-11.931,0;14.7771,-12.7298,0;18.898,-15.6431,0;11.1561,-20.5803,0;.2902,-5.5367,0;19.2486,-11.8561,0;17.8348,-11.8219,0;19.2144,-13.2699,0;12.5622,-16.1726,0;5.6643,-14.9369,0;6.6488,-15.1122,0;9.6023,-15.6381,0;8.6178,-15.4628,0;17.8006,-13.2357,0;1.2902,-5.5394,0;18.5246,-12.5459,0;2.6125,1.5125,0;9.3792,-20.7378,0;4.3393,-13.8213,0;16.1172,-13.6433,0;2.1522,-7.0416,0;13.2085,-15.4095,0;18.4903,-13.9597,0;14.5301,-16.529,0;17.2363,-15.1544,0;4.0357,-15.5266,0;17.3119,-14.8974,0;.4202,-7.0371,0;14.9055,-10.9845,0;2.1416,-11.052,0;10.5869,-15.8134,0;7.6333,-15.2875,0;-.8653,-.5013,0;19.7312,-15.0901,0;8.9861,-19.1644,0;11.782,-19.1141,0;12.7502,-17.9692,0;.8707,2.0185,0;3.4491,-8.2919,0;.8488,-8.2851,0;3.4462,-9.7965,0;.8437,-9.7896,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;9.792,-17.4401,0;3.9191,1.2491,0;8.1254,-20.2176,0;3.3683,-2.9467,0;3.2546,-3.5798,0;1.179,-1.8218,0;1.7847,-1.6055,0;2.7173,-4.2138,0;2.1136,-4.4324,0;.5258,-3.0876,0;.6421,-2.4561,0;18.1632,-16.9297,0;17.8562,-16.228,0;19.7841,-16.4445,0;19.3291,-17.0607,0;4.6398,-11.6035,0;5.1324,-12.017,0;2.5749,-12.943,0;2.6886,-12.31,0;14.0332,-13.5017,0;14.2597,-14.1317,0;5.4151,-12.7985,0;5.3044,-13.4309,0;3.348,-14.1393,0;2.8581,-13.7243,0;16.2638,-12.5787,0;15.7103,-12.2023,0;3.0869,-2.1702,0;15.6685,-14.6143,0;.8018,-3.8729,0;3.8262,-11.4613,0;14.2851,-12.6408,0;10.9695,-21.0441,0;11.3427,-20.1164,0;11.62,-20.7669,0;.2889,-6.0367,0;.2915,-5.0367,0;-.2098,-5.5354,0;19.5935,-12.2181,0;18.9037,-11.4941,0;19.6106,-11.5112,0;18.1968,-11.477,0;17.4728,-12.1668,0;17.4899,-11.4599,0;18.8523,-13.6148,0;19.5764,-12.925,0;19.5592,-13.6319,0;12.9437,-16.4958,0;12.1806,-15.8494,0;5.7519,-14.4446,0;5.5766,-15.4291,0;6.7364,-14.6199,0;6.5611,-15.6044,0;9.69,-15.1458,0;9.5147,-16.1303,0;8.5302,-15.955,0;8.7055,-14.9705,0;17.4557,-12.8737,0;1.7902,-5.5407,0;2.5859,-6.7928,0;13.0396,-14.9389,0;18.9763,-13.842,0;14.492,-10.7034,0;
DuplicatesCHEMBL5186171
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186171.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186171.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186171.sdf