CompChem-Database: details for selected entry

CHEMBL5192419 (2534794)

FormulaC62H80F2N6O12S
MW1171.41
InChIKeyMFSMJGUSNKWKGY-CUQNCASBNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms163
Number_Heavy_Atoms83
Number_Rings8
Number_Bonds170
Rotat_Bonds37
Unbranched_Chain19
Chiral_Centers4
ONatoms18
HB_Donor4
HB_Acceptor7
OpenEye_HB_Donors4
OpenEye_HB_Acceptors12
Lipinski_HB_Donors4
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP6.93
logP9.2989
PSA246.47
MR315.765
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-500.15943
PM7_Total_Energy_ev-14462.32615
PM7_Electronic_Energy_ev-246816.39167
PM7_Dipole_Debye3.22681
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.314
PM7_LUMO_Energy_ev-1.183
PM7_COSMO_Area_square_ang811.71
PM7_COSMO_Volue_cubic_ang1473.61
PM7_Electron_Affinity_ev1.183
PM7_Ionization_Energy_ev8.314
PM7_Energy_Gap_ev7.131
PM7_Global_Hardness_ev3.5655
PM7_Global_Softness_ev0.28046557285093254
PM7_Chemical_Potential_ev-4.7485
PM7_Electronigativity_ev4.7485
PM7_Back_Donation_Energy_ev-0.891375
PM7_Electrophilicity_ev3.1620042420417893
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethyl-butanoyl]-~{N}-[[2-[2-[2-[2-[2-[2-[2-[4-[[(2~{R})-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methylthiazol-5-yl)phenyl]methyl]-4-hydroxy-pyrrolidine-2-carboxamide
SMILESc1cc(c(cc1c2c(ncs2)C)OCCOCCOCCOCCOCCOCCOc3ccc(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)OCCOCCOCCOCCOCCOCCOc1cc(ccc1CNC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)(C)C)NC(=O)C1(F)CC1)O)c1scnc1C)C
InChI1/C62H80F2N6O12S/c1-40(42-6-8-43(9-7-42)50-18-21-65-52-17-12-46(63)35-51(50)52)57(72)68-47-13-15-49(16-14-47)81-32-30-79-28-26-77-24-22-76-23-25-78-27-29-80-31-33-82-54-34-44(55-41(2)67-39-83-55)10-11-45(54)37-66-58(73)53-36-48(71)38-70(53)59(74)56(61(3,4)5)69-60(75)62(64)19-20-62/h10-18,21,34-35,39-40,42-43,48,53,56,71H,6-9,19-20,22-33,36-38H2,1-5H3,(H,66,73)(H,68,72)(H,69,75)/f/h66,68-69H
InChI_3D1S/C62H80F2N6O12S/c1-40(42-6-8-43(9-7-42)50-18-21-65-52-17-12-46(63)35-51(50)52)57(72)68-47-13-15-49(16-14-47)81-32-30-79-28-26-77-24-22-76-23-25-78-27-29-80-31-33-82-54-34-44(55-41(2)67-39-83-55)10-11-45(54)37-66-58(73)53-36-48(71)38-70(53)59(74)56(61(3,4)5)69-60(75)62(64)19-20-62/h10-18,21,34-35,39-40,42-43,48,53,56,71H,6-9,19-20,22-33,36-38H2,1-5H3,(H,66,73)(H,68,72)(H,69,75)/t40-,42-,43+,48-,53+,56-/m1/s1
AuxInfo1/1/N:43,42,44,45,46,31,32,29,30,1,2,8,4,5,6,7,3,9,33,34,12,58,59,56,57,54,55,52,53,50,51,48,49,11,10,35,47,36,13,61,24,39,37,15,17,22,19,40,20,16,14,18,38,21,23,60,28,25,27,26,62,41,81,82,63,67,64,66,68,65,73,72,69,71,70,80,78,79,76,77,74,75,83/E:(3,4,5)(6,7)(8,9)(13,14)(15,16)(19,20)/F:m/E:m/rA:163cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s57;s27;s28s39s43;s44s45s46s60;s12d18;d13s24;s27s36s38;s19s28;s25s47;s26s60;d25;d26;d27;d28;s40;s20s48;s21s49;s50s52;s51s53;s54s56;s55s57;s58s59;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;s58;s59;s59;s60;s61;s66;s67;s68;s73;/rC:3.4418,-15.6072,0;2.942,-16.4734,0;.8707,1.5185,0;-1.7119,-7.265,0;-1.7073,-5.53,0;-2.7171,-7.2623,0;-2.7125,-5.5273,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;1.9414,-14.7358,0;3.4848,1.0014,0;3.794,-12.2918,0;1.7371,0,0;2.9466,-14.7384,0;2.6039,-.5053,0;1.9368,-16.4708,0;1.7414,1.0089,0;-1.2121,-6.3988,0;-3.2225,-6.3935,0;1.4314,-15.6019,0;;3.4501,-13.8745,0;4.4454,-13.777,0;1.4376,-19.069,0;2.1655,-23.0745,0;.8479,-22.3452,0;.2902,-5.5367,0;2.9346,-3.1956,0;1.6106,-2.0742,0;2.2849,-3.9626,0;.961,-2.8413,0;3.6388,-22.6474,0;4.0797,-23.545,0;-.2449,-19.9957,0;-.7465,-21.5381,0;2.5941,-2.2553,0;.5631,-20.5848,0;1.2948,-3.7894,0;-1.0546,-20.5851,0;3.08,-23.479,0;5.1102,-14.524,0;1.2875,-6.5393,0;-.3657,-25.0888,0;-.8757,-23.7697,0;.9534,-24.5788,0;1.4371,-17.337,0;-4.7248,-7.2555,0;-.8209,-16.462,0;-5.5895,-6.7532,0;-1.6856,-15.9597,0;-6.594,-8.4826,0;-3.415,-14.9552,0;-7.0963,-9.3473,0;-4.2797,-14.4529,0;-8.1009,-11.0767,0;-6.0091,-13.4483,0;-8.6032,-11.9415,0;-6.8738,-12.946,0;.4434,-23.2597,0;1.2902,-5.5394,0;.0388,-24.1742,0;2.6125,1.5125,0;4.658,-12.7985,0;.2581,-21.5376,0;-.2121,-6.4014,0;.9374,-18.2031,0;1.3579,-23.6642,0;2.4376,-19.0687,0;2.0585,-22.0802,0;1.8421,-22.2382,0;-.2075,-4.6694,0;-2.6538,-21.2958,0;-4.2225,-6.3908,0;-.3186,-15.5973,0;-6.0918,-7.6179,0;-2.5503,-15.4575,0;-7.5986,-10.212,0;-5.1444,-13.9506,0;-7.7385,-12.4437,0;-.8653,-.5013,0;2.8412,-24.45,0;3.0443,-12.9603,0;3.9418,-15.6086,0;3.1915,-16.9067,0;.8707,2.0185,0;-1.4624,-7.6983,0;-1.4555,-5.098,0;-2.967,-7.6954,0;-2.9601,-5.0929,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;1.6938,-14.3014,0;3.9191,1.2491,0;3.7446,-11.7942,0;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;4.0426,-22.3525,0;3.2784,-22.3008,0;4.1337,-24.042,0;4.5599,-23.4056,0;-.5794,-19.6241,0;.09,-19.6244,0;-.6943,-22.0354,0;-1.2356,-21.6417,0;3.0869,-2.1702,0;1.0203,-20.7871,0;.8018,-3.8729,0;-1.3046,-20.1521,0;5.4837,-14.1916,0;4.7367,-14.8564,0;5.4426,-14.8976,0;1.7875,-6.5407,0;.7875,-6.538,0;1.2862,-7.0393,0;.0916,-25.291,0;-.8229,-24.8865,0;-.5679,-25.546,0;-1.0779,-24.227,0;-.6734,-23.3125,0;-1.333,-23.5675,0;1.1556,-24.1215,0;.7511,-25.036,0;1.4106,-24.781,0;1.8702,-17.5868,0;1.004,-17.0871,0;-4.9759,-7.6879,0;-4.2924,-7.5067,0;-1.072,-16.8944,0;-.3885,-16.7132,0;-6.0218,-6.5021,0;-5.3383,-6.3209,0;-1.9367,-16.3921,0;-1.4344,-15.5274,0;-7.0264,-8.2315,0;-6.1617,-8.7338,0;-3.1638,-14.5228,0;-3.6661,-15.3875,0;-6.664,-9.5985,0;-7.5287,-9.0962,0;-4.5308,-14.8852,0;-4.0285,-14.0205,0;-8.5333,-10.8256,0;-7.6686,-11.3279,0;-5.7579,-13.016,0;-6.2602,-13.8807,0;-8.8543,-12.3738,0;-9.0355,-11.6903,0;-7.1249,-13.3784,0;-6.6226,-12.5137,0;-.0139,-23.0575,0;1.7902,-5.5407,0;.0368,-6.8351,0;.4374,-18.2033,0;1.4114,-24.1613,0;-3.0581,-21.0016,0;
DuplicatesCHEMBL5192419
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192419.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192419.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192419.sdf