CompChem-Database: details for selected entry

CHEMBL5185191_p0 (2526952)

FormulaC62H69F2N11O14S2
MW1294.41
InChIKeyXFRXCPKWODAGCF-WOLVSPHENA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms160
Number_Heavy_Atoms91
Number_Rings9
Number_Bonds168
Rotat_Bonds37
Unbranched_Chain17
Chiral_Centers3
ONatoms25
HB_Donor5
HB_Acceptor12
OpenEye_HB_Donors5
OpenEye_HB_Acceptors17
Lipinski_HB_Donors5
Lipinski_HB_Acceptors25
Lipinski_Violations3
XLogP30
XLogP5.14
logP8.5191
PSA348.01
MR332.018
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-438.8353
PM7_Total_Energy_ev-16009.90875
PM7_Electronic_Energy_ev-274246.75561
PM7_Dipole_Debye15.31028
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.109
PM7_LUMO_Energy_ev-1.179
PM7_COSMO_Area_square_ang868
PM7_COSMO_Volue_cubic_ang1547.14
PM7_Electron_Affinity_ev1.179
PM7_Ionization_Energy_ev9.109
PM7_Energy_Gap_ev7.93
PM7_Global_Hardness_ev3.965
PM7_Global_Softness_ev0.25220680958385877
PM7_Chemical_Potential_ev-5.144
PM7_Electronigativity_ev5.144
PM7_Back_Donation_Energy_ev-0.99125
PM7_Electrophilicity_ev3.3367889029003783
OPENEYE_Name(2~{R},4~{S})-1-[(2~{S})-2-[[2-[2-[2-[2-[2-[2-[[2-[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridyl]imidazo[1,2-a]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESc1ccc(c(c1)c2nnc(o2)c3cnc4n3cc(cc4)c5cc(c(nc5)OC)NS(=O)(=O)c6ccc(cc6F)F)C(=O)NCCOCCOCCOCCOCCOCC(=O)NC(C(=O)N7CC(CC7C(=O)NCc8ccc(cc8)c9c(ncs9)C)O)C(C)(C)C
Canonical_SMILESCOc1ncc(cc1NS(=O)(=O)c1ccc(cc1F)F)c1ccc2n(c1)c(cn2)c1nnc(o1)c1ccccc1C(=O)NCCOCCOCCOCCOCCOCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@H](C[C@@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O
InChI1/C62H69F2N11O14S2/c1-38-54(90-37-69-38)40-12-10-39(11-13-40)31-67-57(79)49-30-44(76)35-75(49)61(80)55(62(2,3)4)70-53(77)36-88-27-26-87-25-24-86-23-22-85-21-20-84-19-18-65-56(78)45-8-6-7-9-46(45)58-71-72-60(89-58)50-33-66-52-17-14-41(34-74(50)52)42-28-48(59(83-5)68-32-42)73-91(81,82)51-16-15-43(63)29-47(51)64/h6-17,28-29,32-34,37,44,49,55,73,76H,18-27,30-31,35-36H2,1-5H3,(H,65,78)(H,67,79)(H,70,77)/f/h65,67,70H
InChI_3D1S/C62H69F2N11O14S2/c1-38-54(90-37-69-38)40-12-10-39(11-13-40)31-67-57(79)49-30-44(76)35-75(49)61(80)55(62(2,3)4)70-53(77)36-88-27-26-87-25-24-86-23-22-85-21-20-84-19-18-65-56(78)45-8-6-7-9-46(45)58-71-72-60(89-58)50-33-66-52-17-14-41(34-74(50)52)42-28-48(59(83-5)68-32-42)73-91(81,82)51-16-15-43(63)29-47(51)64/h6-17,28-29,32-34,37,44,49,55,73,76H,18-27,30-31,35-36H2,1-5H3,(H,65,78)(H,67,79)(H,70,77)/t44-,49+,55+/m0/s1
AuxInfo1/1/N:44,45,46,47,48,2,1,6,3,7,8,4,5,33,9,10,32,51,52,55,56,59,60,58,57,54,53,11,12,40,49,13,14,34,41,50,15,27,20,16,35,18,22,43,19,17,23,21,42,25,24,31,39,26,61,36,37,29,28,30,38,62,88,89,71,64,72,63,65,73,66,67,70,68,69,81,77,74,75,76,78,79,82,84,86,87,85,83,80,90,91/E:(2,3,4)(10,11)(12,13)(81,82)/F:m/E:m/CRV:91.6/rA:160cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOOOOOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d9;;;;;;s4d5;d3;d11s13;d6s17;s7d8;s11;s9d12;s12;s10d23;d14;s16;d26;d21;s17;s25;;s31;d32;;s18s33d34;s19;;;;;;s37s40;s40s41;s27;;;;;s20;s39;;s51;;s53;;s55;;s57;;s59;s38;s45s46s47s61;d13s28;s14d31;d15s27;d29;d30s66;s25s31s34;s38s41s42;s21;s36s51;s37s49;s39s61;d36;d37;d38;d39;;;s29s30;s43;s28s48;s50s53;s52s55;s54s57;s56s59;s58s60;s22;s23;s15s26;s24s70d78d79;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s32;s33;s34;s40;s40;s41;s41;s42;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;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;s60;s61;s70;s71;s72;s73;s81;/rC:1.4055,5.9988,0;2.0717,6.7447,0;1.7129,5.0472,0;-4.1614,-10.1902,0;-4.6993,-11.8398,0;3.0552,6.5368,0;-3.2057,-10.5018,0;-3.7436,-12.1514,0;-4.96,-2.906,0;-4.9658,-1.9008,0;-1.7328,1.002,0;-3.225,-2.8959,0;-.8719,2.5085,0;3.2858,.5022,0;-7.1638,-9.598,0;-4.9033,-10.8608,0;2.6963,4.8393,0;-.8675,1.5033,0;3.3725,5.583,0;-2.992,-11.484,0;-2.6025,1.4957,0;-4.0896,-3.3984,0;-3.2308,-1.8907,0;-4.1013,-1.388,0;2.6938,1.3168,0;-5.8541,-10.5508,0;-6.6619,-11.1402,0;-2.6068,2.5009,0;3.0036,3.8876,0;3.0029,2.2678,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;5.0846,5.221,0;-.3467,-11.4356,0;2.9807,-11.3358,0;3.422,-9.8959,0;.9076,-12.8903,0;2.5204,-13.0625,0;1.3171,-11.9781,0;1.6516,-13.5608,0;-6.6612,-12.1402,0;5.9158,-11.9563,0;4.7306,-12.7278,0;5.1442,-10.7711,0;-3.4838,3.9945,0;-2.0412,-11.794,0;3.6288,-8.9175,0;6.7313,5.7581,0;6.5245,4.7797,0;4.0425,-6.9608,0;4.2493,-5.9824,0;6.1108,2.823,0;5.904,1.8446,0;4.663,-4.0257,0;4.8698,-3.0473,0;5.4903,-.1122,0;5.2835,-1.0905,0;3.959,-11.5426,0;4.9374,-11.7494,0;-1.7416,3.0124,0;2.6938,-.3126,0;-7.4717,-10.5511,0;3.9552,3.5754,0;3.9548,2.5739,0;1.736,1.0058,0;2.3123,-12.0797,0;-4.1129,.6119,0;5.7529,5.9649,0;-1.0905,-12.104,0;4.1659,-10.5642,0;5.3947,4.2703,0;-.5536,-10.4572,0;2.6706,-10.3851,0;2.4713,-10.206,0;-5.1071,-.3939,0;-3.1071,-.3823,0;2.4124,3.0754,0;2.6773,-14.9787,0;-3.4765,2.9946,0;3.8356,-7.9392,0;6.3176,3.8013,0;4.4561,-5.004,0;5.6971,.8662,0;5.0766,-2.0689,0;-4.0838,-4.3984,0;-2.3662,-1.3882,0;-6.1593,-9.5982,0;-4.1071,-.3881,0;.9163,6.1022,0;1.916,7.2198,0;1.3782,4.6757,0;-4.2656,-9.7012,0;-5.0717,-12.1734,0;3.3882,6.9097,0;-2.8348,-10.1666,0;-3.6416,-12.6409,0;-5.3911,-3.1591,0;-5.401,-1.6546,0;-1.7306,.502,0;-2.7909,-3.144,0;-.4392,2.7591,0;3.7858,.5022,0;-7.4579,-9.1937,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;.6132,-13.2945,0;.4752,-12.6394,0;2.9962,-12.9087,0;2.7228,-13.5197,0;1.4206,-11.4889,0;1.2796,-13.8949,0;-7.1612,-12.1406,0;-6.1612,-12.1399,0;-6.6609,-12.6402,0;6.0192,-11.4671,0;5.8124,-12.4455,0;6.405,-12.0597,0;5.2198,-12.8312,0;4.2414,-12.6244,0;4.6272,-13.217,0;4.6551,-10.6677,0;5.6334,-10.8745,0;5.2477,-10.2819,0;-2.9838,3.9982,0;-3.9838,3.9909,0;-3.4875,4.4945,0;-1.8862,-11.3186,0;-2.1962,-12.2694,0;3.1396,-8.8141,0;4.118,-9.021,0;6.8347,6.2473,0;7.2205,5.6547,0;7.0137,4.6763,0;6.0353,4.8831,0;4.5317,-7.0642,0;3.5533,-6.8574,0;3.7601,-5.879,0;4.7385,-6.0858,0;5.6216,2.9264,0;6.6,2.7196,0;6.3932,1.7412,0;5.4148,1.948,0;5.1522,-4.1291,0;4.1738,-3.9222,0;4.3806,-2.9439,0;5.359,-3.1507,0;5.0011,-.0087,0;5.9795,-.2156,0;5.7727,-1.194,0;4.7943,-.9871,0;3.8556,-12.0318,0;-4.5474,.8594,0;5.5979,6.4403,0;-.987,-12.5932,0;4.6412,-10.4092,0;2.4731,-15.435,0;
DuplicatesCHEMBL5185191_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185191_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185191_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185191_p0.sdf