CompChem-Database: details for selected entry

CHEMBL5197462_p0 (2540334)

FormulaC77H97F3N10O10S4
MW1507.91
InChIKeyJUCOZKOKHJQKAI-WHTUEUEMNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms201
Number_Heavy_Atoms104
Number_Rings10
Number_Bonds210
Rotat_Bonds35
Unbranched_Chain5
Chiral_Centers5
ONatoms20
HB_Donor5
HB_Acceptor11
OpenEye_HB_Donors5
OpenEye_HB_Acceptors13
Lipinski_HB_Donors5
Lipinski_HB_Acceptors20
Lipinski_Violations3
XLogP30
XLogP10.89
logP14.9682
PSA321.37
MR422.086
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-446.20837
PM7_Total_Energy_ev-17687.6367
PM7_Electronic_Energy_ev-294020.25186
PM7_Dipole_Debye8.11834
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.511
PM7_LUMO_Energy_ev-0.988
PM7_COSMO_Area_square_ang1297.25
PM7_COSMO_Volue_cubic_ang1848.42
PM7_Electron_Affinity_ev0.988
PM7_Ionization_Energy_ev8.511
PM7_Energy_Gap_ev7.523
PM7_Global_Hardness_ev3.7615
PM7_Global_Softness_ev0.2658513890735079
PM7_Chemical_Potential_ev-4.7495
PM7_Electronigativity_ev4.7495
PM7_Back_Donation_Energy_ev-0.940375
PM7_Electrophilicity_ev2.998504619167885
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-2-[[7-[4-[(3~{R})-3-[4-[[4-[4-[(5,5-dimethyl-2-phenyl-cyclohexen-1-yl)methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanyl-butyl]piperazin-1-yl]-7-oxo-heptanoyl]amino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESc1ccc(cc1)C2=C(CC(CC2)(C)C)CN3CCN(CC3)c4ccc(cc4)C(=O)NS(=O)(=O)c5ccc(c(c5)S(=O)(=O)C(F)(F)F)NC(CCN6CCN(CC6)C(=O)CCCCCC(=O)NC(C(=O)N7CC(CC7C(=O)NC(c8ccc(cc8)c9c(ncs9)C)C)O)C(C)(C)C)CSc1ccccc1
Canonical_SMILESO[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCC(=O)N1CCN(CC1)CC[C@@H](Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(CC1)CC1=C(CCC(C1)(C)C)c1ccccc1)CSc1ccccc1)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C
InChI1/C77H97F3N10O10S4/c1-52(54-23-25-56(26-24-54)70-53(2)81-51-102-70)82-73(95)66-45-61(91)49-90(66)74(96)71(75(3,4)5)84-68(92)21-15-10-16-22-69(93)89-43-37-86(38-44-89)36-34-59(50-101-62-19-13-9-14-20-62)83-65-32-31-63(46-67(65)103(97,98)77(78,79)80)104(99,100)85-72(94)57-27-29-60(30-28-57)88-41-39-87(40-42-88)48-58-47-76(6,7)35-33-64(58)55-17-11-8-12-18-55/h8-9,11-14,17-20,23-32,46,51-52,59,61,66,71,83,91H,10,15-16,21-22,33-45,47-50H2,1-7H3,(H,82,95)(H,84,92)(H,85,94)/f/h82,84-85H
InChI_3D1S/C77H97F3N10O10S4/c1-52(54-23-25-56(26-24-54)70-53(2)81-51-102-70)82-73(95)66-45-61(91)49-90(66)74(96)71(75(3,4)5)84-68(92)21-15-10-16-22-69(93)89-43-37-86(38-44-89)36-34-59(50-101-62-19-13-9-14-20-62)83-65-32-31-63(46-67(65)103(97,98)77(78,79)80)104(99,100)85-72(94)57-27-29-60(30-28-57)88-41-39-87(40-42-88)48-58-47-76(6,7)35-33-64(58)55-17-11-8-12-18-55/h8-9,11-14,17-20,23-32,46,51-52,59,61,66,71,83,91H,10,15-16,21-22,33-45,47-50H2,1-7H3,(H,82,95)(H,84,92)(H,85,94)/t52-,59+,61+,66-,71+/m0/s1
AuxInfo1/1/N:60,57,61,62,63,58,59,1,2,69,3,4,5,6,68,67,9,10,18,19,66,65,13,14,7,8,11,12,15,16,20,17,41,70,43,71,51,52,49,50,45,46,47,48,44,21,42,64,53,72,22,73,33,26,24,23,25,35,75,27,55,29,30,34,28,54,31,40,38,32,74,36,37,39,76,56,77,98,99,100,78,86,84,87,85,83,82,79,80,81,97,92,90,88,89,91,93,94,95,96,102,101,103,104/E:(3,4,5)(6,7)(11,12)(13,14)(17,18)(19,20)(23,24)(25,26)(27,28)(29,30)(37,38)(39,40)(41,42)(43,44)(78,79,80)(97,98)(99,100)/F:m/E:m/CRV:103.6,104.6/rA:201cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOOOFFFSSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;;;d7;s8;d11;s12;;s5;d6;d17;;;s7d8;d9s10;s11d12;s13d14;s15d16;s17;d18s19;s20d21;s21d28;s23;d32;s24;d34;s25;;;;;s34;s35;s41;;;;;;s45;s46;s47;s48;;s37s44;s44s53;s42s43;s33;s56;s56;;;;;s35;s38;s40;s65;s66;s67s68;;s70;;s26s60;s39;s70s72;s61s62s63s74;;d22s33;s27s45s46;s38s47s48;s39s53s54;s49s50s64;s51s52s71;s28s75;s36;s37s73;s40s74;d36;d37;d38;d39;d40;;;;;s55;s77;s77;s77;s22s32;s29s72;s31s77d93d94;s30s85d95d96;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s55;s57;s57;s57;s58;s58;s58;s59;s59;s59;s60;s60;s60;s61;s61;s61;s62;s62;s62;s63;s63;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s68;s69;s69;s70;s70;s71;s71;s72;s72;s73;s74;s75;s84;s85;s86;s87;s97;/rC:4.9866,2.1289,0;-4.8772,-9.5096,0;4.1213,1.6277,0;4.991,3.129,0;-4.3835,-10.3793,0;-4.3759,-8.6443,0;6.9504,-20.1361,0;6.7578,-21.8604,0;3.2515,2.1315,0;4.1212,3.6328,0;-.0001,-3.0105,0;1.7349,-3.0105,0;7.9494,-20.2477,0;7.7568,-21.972,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-.8683,-8.5093,0;-3.3783,-10.3837,0;-3.3707,-8.6488,0;-.864,-7.5093,0;.8712,-7.5119,0;3.8904,-20.1641,0;6.3597,-20.943,0;3.247,3.1367,0;.8674,-3.508,0;8.3577,-21.1662,0;.8674,-1.4976,0;.0015,-9.0132,0;-2.8668,-9.5185,0;.0014,-7.008,0;.8756,-8.517,0;5.3659,-20.832,0;4.6941,-21.5728,0;1.7327,4.0139,0;.8674,3.5126,0;.8674,-4.508,0;10.3787,-19.8826,0;2.1077,-16.4775,0;9.6071,-16.6445,0;8.1077,-16.5039,0;1.7371,5.0139,0;-.0024,4.0165,0;.8673,5.5178,0;11.5493,-18.3597,0;;1.7348,0,0;2.1177,-14.7469,0;.6116,-15.6076,0;0,1.0051,0;1.7348,1.0051,0;1.619,-13.8742,0;.1128,-14.735,0;11.3912,-16.7455,0;10.573,-18.1434,0;12.0551,-17.4954,0;-.0069,5.0216,0;4.8973,-22.5519,0;-1.7301,4.7168,0;-.5998,6.6681,0;10.3453,-21.3882,0;9.6203,-13.6445,0;10.6159,-14.6489,0;8.6159,-14.6401,0;.8674,2.5126,0;3.1077,-16.4819,0;7.1077,-16.4995,0;4.1077,-16.4863,0;6.1077,-16.4951,0;5.1077,-16.4907,0;-.3782,-12.1275,0;.1179,-12.9958,0;-1.3706,-10.3911,0;9.3515,-21.2772,0;9.6115,-15.6445,0;-.8744,-11.2593,0;9.6159,-14.6445,0;2.6062,-9.5195,0;3.7818,-21.1599,0;.8674,-.4976,0;1.6115,-15.6093,0;10.4709,-17.1483,0;.8674,1.5126,0;.6141,-13.864,0;-.0062,-10.7631,0;.0014,-5.008,0;9.4625,-20.2834,0;8.6115,-15.6401,0;1.7334,-5.008,0;11.1839,-20.4757,0;1.6039,-17.3413,0;8.7389,-17.1407,0;8.6039,-17.3721,0;1.2397,-9.8836,0;2.2422,-8.153,0;-.9986,-6.008,0;1.0014,-6.008,0;13.2359,-16.2037,0;3.4715,-10.0208,0;3.1075,-8.6542,0;2.105,-10.3848,0;4.8741,-19.961,0;-1.8668,-9.5229,0;1.7409,-9.0183,0;.0014,-6.008,0;5.4192,1.8783,0;-5.3772,-9.5074,0;4.1213,1.1277,0;5.4247,3.3777,0;-4.636,-10.8109,0;-4.6246,-8.2106,0;6.7494,-19.6783,0;6.4607,-22.2625,0;2.8188,1.8809,0;4.1234,4.1328,0;-.4328,-3.2611,0;2.1675,-3.2611,0;8.2448,-19.8442,0;7.9558,-22.4306,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-1.302,-8.758,0;-3.1315,-10.8186,0;-3.12,-8.2161,0;-1.2966,-7.2586,0;1.3038,-7.2612,0;3.5204,-19.8278,0;1.9092,5.4833,0;2.2292,4.9254,0;-.1732,3.5465,0;-.495,4.1021,0;.548,5.9025,0;1.19,5.8997,0;12.0046,-18.5662,0;11.3911,-18.834,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;2.4987,-15.0706,0;2.5025,-14.4275,0;.1411,-15.777,0;.6971,-16.1003,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.0899,-13.7062,0;1.5363,-13.3811,0;-.27,-14.4134,0;-.271,-15.0554,0;11.1442,-16.3107,0;11.7979,-16.4547,0;10.073,-18.1412,0;12.4577,-17.792,0;4.4078,-22.6535,0;5.3869,-22.4503,0;4.9989,-23.0415,0;-1.643,4.2245,0;-1.8172,5.2092,0;-2.2225,4.6297,0;-1.0702,6.4987,0;-.1294,6.8375,0;-.7692,7.1385,0;10.4008,-20.8913,0;10.2898,-21.8851,0;10.8422,-21.4437,0;9.1203,-13.6423,0;10.1203,-13.6467,0;9.6225,-13.1445,0;10.6181,-14.1489,0;10.6137,-15.1489,0;11.1159,-14.6511,0;8.6137,-15.1401,0;8.6181,-14.1401,0;8.1159,-14.6379,0;1.3674,2.5126,0;.3674,2.5126,0;3.1099,-15.9819,0;3.1055,-16.9819,0;7.1055,-16.9995,0;7.1099,-15.9995,0;4.1099,-15.9863,0;4.1055,-16.9863,0;6.1055,-16.9951,0;6.1099,-15.9951,0;5.1099,-15.9907,0;5.1055,-16.9907,0;.0559,-11.8794,0;-.8124,-12.3756,0;-.3162,-13.2438,0;.552,-12.7477,0;-.9365,-10.143,0;-1.8047,-10.6392,0;9.296,-21.7741,0;10.1115,-15.6467,0;-1.3085,-11.5074,0;.4257,-11.015,0;-.4316,-4.758,0;9.0599,-19.9869,0;8.3634,-15.206,0;13.7242,-16.3114,0;
DuplicatesCHEMBL5197462_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197462_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197462_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197462_p0.sdf