CompChem-Database: details for selected entry

CHEMBL5187956 (2529892)

FormulaC60H76F2N6O11S
MW1127.35
InChIKeyCDAFMKXPAGWTBN-YYZMOKPRNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms156
Number_Heavy_Atoms80
Number_Rings8
Number_Bonds163
Rotat_Bonds34
Unbranched_Chain16
Chiral_Centers4
ONatoms17
HB_Donor4
HB_Acceptor7
OpenEye_HB_Donors4
OpenEye_HB_Acceptors11
Lipinski_HB_Donors4
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP6.96
logP9.2823
PSA237.24
MR305.066
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-436.93018
PM7_Total_Energy_ev-13867.43186
PM7_Electronic_Energy_ev-213277.36067
PM7_Dipole_Debye7.64321
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.4
PM7_LUMO_Energy_ev-1.178
PM7_COSMO_Area_square_ang940.6
PM7_COSMO_Volue_cubic_ang1412.12
PM7_Electron_Affinity_ev1.178
PM7_Ionization_Energy_ev8.4
PM7_Energy_Gap_ev7.222
PM7_Global_Hardness_ev3.611
PM7_Global_Softness_ev0.27693159789531985
PM7_Chemical_Potential_ev-4.789
PM7_Electronigativity_ev4.789
PM7_Back_Donation_Energy_ev-0.90275
PM7_Electrophilicity_ev3.1756467737468843
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethyl-butanoyl]-~{N}-[[2-[2-[2-[2-[2-[2-[4-[[(2~{R})-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methylthiazol-5-yl)phenyl]methyl]-4-hydroxy-pyrrolidine-2-carboxamide
SMILESc1cc(c(cc1c2c(ncs2)C)OCCOCCOCCOCCOCCOc3ccc(cc3)NC(=O)C(C4CCC(CC4)c5ccnc6c5cc(cc6)F)C)CNC(=O)C7CC(CN7C(=O)C(C(C)(C)C)NC(=O)C8(CC8)F)O
Canonical_SMILESFc1ccc2c(c1)c(ccn2)[C@@H]1CC[C@@H](CC1)[C@H](C(=O)Nc1ccc(cc1)OCCOCCOCCOCCOCCOc1cc(ccc1CNC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)(C)C)NC(=O)C1(F)CC1)O)c1scnc1C)C
InChI1/C60H76F2N6O11S/c1-38(40-6-8-41(9-7-40)48-18-21-63-50-17-12-44(61)33-49(48)50)55(70)66-45-13-15-47(16-14-45)78-30-28-76-26-24-74-22-23-75-25-27-77-29-31-79-52-32-42(53-39(2)65-37-80-53)10-11-43(52)35-64-56(71)51-34-46(69)36-68(51)57(72)54(59(3,4)5)67-58(73)60(62)19-20-60/h10-18,21,32-33,37-38,40-41,46,51,54,69H,6-9,19-20,22-31,34-36H2,1-5H3,(H,64,71)(H,66,70)(H,67,73)/f/h64,66-67H
InChI_3D1S/C60H76F2N6O11S/c1-38(40-6-8-41(9-7-40)48-18-21-63-50-17-12-44(61)33-49(48)50)55(70)66-45-13-15-47(16-14-45)78-30-28-76-26-24-74-22-23-75-25-27-77-29-31-79-52-32-42(53-39(2)65-37-80-53)10-11-43(52)35-64-56(71)51-34-46(69)36-68(51)57(72)54(59(3,4)5)67-58(73)60(62)19-20-60/h10-18,21,32-33,37-38,40-41,46,51,54,69H,6-9,19-20,22-31,34-36H2,1-5H3,(H,64,71)(H,66,70)(H,67,73)/t38-,40-,41+,46-,51+,54-/m1/s1
AuxInfo1/1/N:43,42,44,45,46,31,32,29,30,1,2,8,4,5,6,7,3,9,33,34,12,56,57,54,55,52,53,50,51,48,49,11,10,35,47,36,13,59,24,39,37,15,17,22,19,40,20,16,14,18,38,21,23,58,28,25,27,26,60,41,78,79,61,65,62,64,66,63,71,70,67,69,68,76,77,74,75,72,73,80/E:(3,4,5)(6,7)(8,9)(13,14)(15,16)(19,20)/F:m/E:m/rA:156cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;d3;;;;d9;;s10;s1d11;s9d14;s2;s3s14;s4d5;s6d7;s11d17;s8d10;s15;d23;;;;;;;s29;s30;;s33;;;s16s29s30;s25s35;s31s32;s35s36;s26s33s34;s24;;;;;s17;;;s48;s49;;;s52;s53;;s56;s27;s28s39s43;s44s45s46s58;s12d18;d13s24;s27s36s38;s19s28;s25s47;s26s58;d25;d26;d27;d28;s40;s20s48;s21s49;s50s52;s51s53;s54s56;s55s57;s22;s41;s13s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s59;s64;s65;s66;s71;/rC:4.8156,-12.6468,0;4.3159,-13.5129,0;.8707,1.5185,0;-2.4619,-7.263,0;-2.4573,-5.528,0;-3.4671,-7.2603,0;-3.4625,-5.5253,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;3.3152,-11.7753,0;3.4848,1.0014,0;5.1678,-9.3313,0;1.7371,0,0;4.3204,-11.778,0;2.6039,-.5053,0;3.3107,-13.5103,0;1.7414,1.0089,0;-1.9621,-6.3968,0;-3.9725,-6.3915,0;2.8053,-12.6415,0;;4.824,-10.914,0;5.8193,-10.8165,0;2.4367,-16.7582,0;3.1645,-20.7636,0;1.8469,-20.0343,0;.2902,-5.5367,0;2.9346,-3.1956,0;1.6106,-2.0742,0;2.2849,-3.9626,0;.961,-2.8413,0;4.6379,-20.3366,0;5.0788,-21.2341,0;.7542,-17.6848,0;.2526,-19.2273,0;2.5941,-2.2553,0;1.5621,-18.274,0;1.2948,-3.7894,0;-.0555,-18.2743,0;4.0791,-21.1681,0;6.4841,-11.5636,0;1.2875,-6.5393,0;.6334,-22.7779,0;.1234,-21.4589,0;1.9524,-22.2679,0;2.4361,-15.0261,0;-5.4748,-7.2535,0;1.303,-13.5035,0;-6.3395,-6.7513,0;.4383,-13.0012,0;-7.344,-8.4807,0;-1.2911,-11.9967,0;-6.4793,-8.9829,0;-2.1558,-11.4944,0;-4.7499,-9.9875,0;-3.8852,-10.4898,0;1.4424,-20.9489,0;1.2902,-5.5394,0;1.0379,-21.8634,0;2.6125,1.5125,0;6.0318,-9.838,0;1.2572,-19.2267,0;-.2121,-6.4014,0;1.9364,-15.8923,0;2.3569,-21.3534,0;3.4367,-16.7579,0;3.0576,-19.7693,0;2.8412,-19.9274,0;-.2075,-4.6694,0;-1.6547,-18.9849,0;-4.9725,-6.3888,0;1.8053,-12.6388,0;-6.8418,-7.616,0;-.4264,-12.4989,0;-5.6146,-9.4852,0;-3.0205,-10.9921,0;-.8653,-.5013,0;3.8402,-22.1392,0;4.4181,-9.9998,0;5.3156,-12.6481,0;4.5653,-13.9463,0;.8707,2.0185,0;-2.2124,-7.6963,0;-2.2055,-5.096,0;-3.7169,-7.6934,0;-3.7101,-5.0909,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;3.0677,-11.3409,0;3.9191,1.2491,0;5.1184,-8.8337,0;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;5.0417,-20.0417,0;4.2775,-19.99,0;5.1328,-21.7312,0;5.559,-21.0948,0;.4196,-17.3133,0;1.0891,-17.3136,0;.3048,-19.7245,0;-.2366,-19.3308,0;3.0869,-2.1702,0;2.0194,-18.4763,0;.8018,-3.8729,0;-.3056,-17.8413,0;6.8576,-11.2312,0;6.1105,-11.896,0;6.8165,-11.9371,0;1.7875,-6.5407,0;.7875,-6.538,0;1.2862,-7.0393,0;1.0907,-22.9802,0;.1761,-22.5757,0;.4311,-23.2352,0;-.0789,-21.9162,0;.3256,-21.0016,0;-.3339,-21.2566,0;2.1547,-21.8106,0;1.7502,-22.7252,0;2.4097,-22.4702,0;2.8692,-15.276,0;2.003,-14.7762,0;-5.7259,-7.6859,0;-5.0424,-7.5047,0;1.7353,-13.7547,0;1.0518,-13.9359,0;-6.7718,-6.5001,0;-6.0883,-6.3189,0;.1871,-13.4336,0;.6894,-12.5689,0;-7.5952,-8.913,0;-7.7764,-8.2295,0;-1.04,-11.5643,0;-1.5423,-12.429,0;-6.2282,-8.5506,0;-6.7305,-9.4153,0;-2.407,-11.9267,0;-1.9047,-11.062,0;-5.0011,-10.4199,0;-4.4988,-9.5552,0;-3.6341,-10.0575,0;-4.1364,-10.9222,0;.9851,-20.7466,0;1.7902,-5.5407,0;.0368,-6.8351,0;1.4364,-15.8924,0;2.4104,-21.8505,0;-2.059,-18.6908,0;
DuplicatesCHEMBL5187956
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187956.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187956.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187956.sdf