CompChem-Database: details for selected entry

CHEMBL5195088 (2537760)

FormulaC66H77N7O8
MW1096.38
InChIKeyFXATXTAURCWAQS-QFWVBYJNNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms158
Number_Heavy_Atoms81
Number_Rings10
Number_Bonds167
Rotat_Bonds33
Unbranched_Chain14
Chiral_Centers10
ONatoms15
HB_Donor5
HB_Acceptor7
OpenEye_HB_Donors6
OpenEye_HB_Acceptors7
Lipinski_HB_Donors5
Lipinski_HB_Acceptors15
Lipinski_Violations3
XLogP30
XLogP7.77
logP10.5569
PSA209.34
MR319.573
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-194.26177
PM7_Total_Energy_ev-12811.36725
PM7_Electronic_Energy_ev-194358.68338
PM7_Dipole_Debye9.91935
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.705
PM7_LUMO_Energy_ev-0.617
PM7_COSMO_Area_square_ang1023.97
PM7_COSMO_Volue_cubic_ang1424.69
PM7_Electron_Affinity_ev0.617
PM7_Ionization_Energy_ev8.705
PM7_Energy_Gap_ev8.088
PM7_Global_Hardness_ev4.044
PM7_Global_Softness_ev0.24727992087042533
PM7_Chemical_Potential_ev-4.661
PM7_Electronigativity_ev4.661
PM7_Back_Donation_Energy_ev-1.011
PM7_Electrophilicity_ev2.6860683728981205
OPENEYE_Name12-[[(3~{S},4~{S})-1-[4-[(3~{S},4~{S})-3,4-bis[[(1~{S},2~{R})-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1~{S},2~{R})-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl 4-aminobenzoate
SMILESc1ccc(cc1)C2CC2NC(=O)C3CN(CC3C(=O)NC4CC4c5ccccc5)C(=O)c6ccc(cc6)C(=O)N7CC(C(C7)C(=O)NCCCCCCCCCCCCOC(=O)c8ccc(cc8)N)C(=O)NC9CC9c1ccccc1
Canonical_SMILESO=C([C@@H]1CN(C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1)C(=O)c1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)C(=O)N[C@H]1C[C@@H]1c1ccccc1)C(=O)N[C@H]1C[C@@H]1c1ccccc1)NCCCCCCCCCCCCOC(=O)c1ccc(cc1)N
InChI1/C66H77N7O8/c67-49-32-30-48(31-33-49)66(80)81-35-19-8-6-4-2-1-3-5-7-18-34-68-60(74)53-39-72(40-54(53)61(75)69-57-36-50(57)43-20-12-9-13-21-43)64(78)46-26-28-47(29-27-46)65(79)73-41-55(62(76)70-58-37-51(58)44-22-14-10-15-23-44)56(42-73)63(77)71-59-38-52(59)45-24-16-11-17-25-45/h9-17,20-33,50-59H,1-8,18-19,34-42,67H2,(H,68,74)(H,69,75)(H,70,76)(H,71,77)/f/h68-71H
InChI_3D1S/C66H77N7O8/c67-49-32-30-48(31-33-49)66(80)81-35-19-8-6-4-2-1-3-5-7-18-34-68-60(74)53-39-72(40-54(53)61(75)69-57-36-50(57)43-20-12-9-13-21-43)64(78)46-26-28-47(29-27-46)65(79)73-41-55(62(76)70-58-37-51(58)44-22-14-10-15-23-44)56(42-73)63(77)71-59-38-52(59)45-24-16-11-17-25-45/h9-17,20-33,50-59H,1-8,18-19,34-42,67H2,(H,68,74)(H,69,75)(H,70,76)(H,71,77)/t50-,51-,52-,53-,54-,55-,56-,57+,58+,59+/m1/s1
AuxInfo1/1/N:55,56,57,58,59,60,61,62,3,1,2,8,9,4,5,6,7,63,64,20,21,16,17,18,19,12,13,10,11,14,15,22,23,65,66,40,38,39,44,43,41,42,29,27,28,25,24,26,30,47,45,46,51,50,48,49,54,52,53,37,36,34,35,32,31,33,69,73,72,70,71,68,67,80,79,77,78,75,74,76,81/E:(10,11)(12,13)(14,15,16,17)(20,21)(22,23,24,25)(26,27)(28,29)(30,31)(32,33)(37,38)(41,42)(44,45)(51,52)(55,56)(58,59)(62,63)(70,71)(76,77)/gE:(3,4)/F:m/E:m/rA:158cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;;d10;s11;;;s4;d5;s6;d7;s8;d9;d14;s15;s10d11;s12d13;s14d15;d16s17;d18s19;d20s21;s22d23;s24;s25;s26;;;;;;;;;;;;s27s38;s28s39;s29s40;s34s41;s35s42s48;s36s43;s37s44s50;s38s45;s39s46;s40s47;;s55;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s31s41s42;s32s43s44;s30;s34s52;s35s53;s36s54;s37s65;d31;d32;d33;d34;d35;d36;d37;s33s66;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s65;s66;s66;s69;s69;s70;s71;s72;s73;/rC:2.6632,-5.83,0;7.3697,.7266,0;3.1033,13.6777,0;1.8547,-6.4186,0;2.5635,-4.835,0;7.6789,-.2244,0;6.3927,.94,0;3.9118,14.2663,0;3.203,12.6827,0;2.009,4.4199,0;2.8788,2.9187,0;2.8788,4.9239,0;3.7486,3.4226,0;-11.5553,14.0027,0;-11.9187,12.3062,0;.9372,-6.008,0;1.646,-4.4243,0;7.0043,-.9696,0;5.7181,.1948,0;4.8293,13.8556,0;4.1205,12.272,0;-12.5382,14.2132,0;-12.9016,12.5167,0;2.0135,3.4199,0;3.753,4.4278,0;-11.2505,13.0502,0;.8282,-5.0087,0;6.0205,-.7638,0;4.9383,12.8564,0;-13.2163,13.4713,0;.4993,2.5426,0;5.2672,5.3051,0;-10.2727,12.8407,0;.1814,-1.7406,0;2.7127,-.3666,0;5.5851,9.5883,0;3.0538,8.2143,0;-1.4876,-3.5983,0;3.9621,-2.5289,0;7.2541,11.446,0;-.3065,.9518,0;1.3133,.9518,0;6.073,6.8959,0;4.4532,6.8959,0;-.7691,-4.2938,0;4.846,-2.0611,0;6.5356,12.1415,0;;1.0015,0,0;5.7665,7.8477,0;4.765,7.8477,0;-.5245,-3.3223,0;3.998,-1.5276,0;6.2909,11.17,0;-3.1206,10.4228,0;-4.0984,10.6322,0;-2.1427,10.2133,0;-5.0762,10.8417,0;-1.1649,10.0038,0;-6.054,11.0512,0;-.1871,9.7943,0;-7.0318,11.2607,0;.7907,9.5848,0;-8.0096,11.4702,0;1.7685,9.3753,0;-8.9874,11.6797,0;.5008,1.5426,0;5.2657,6.3051,0;-14.1941,13.6808,0;-.6281,-2.3277,0;3.0202,-1.3182,0;6.3946,10.1753,0;2.7463,9.1658,0;-.3675,3.0413,0;6.134,4.8064,0;-9.6024,13.5828,0;1.0946,-2.1481,0;3.383,.3755,0;4.6719,9.9958,0;2.3835,7.4722,0;-9.9652,11.8891,0;3.1196,-6.0343,0;7.7053,1.0973,0;2.6469,13.882,0;1.9067,-6.9159,0;2.969,-4.5425,0;8.1679,-.329,0;6.2402,1.4161,0;3.8598,14.7636,0;2.7975,12.3902,0;1.5753,4.6686,0;2.8789,2.4187,0;2.8766,5.4239,0;4.1813,3.172,0;-11.2196,14.3732,0;-11.7643,11.8306,0;.533,-6.3023,0;1.5962,-3.9268,0;7.1589,-1.4451,0;5.2296,.3015,0;5.2335,14.1499,0;4.1703,11.7745,0;-12.6905,14.6895,0;-13.2357,12.1447,0;-1.8923,-3.8918,0;-1.7065,-3.1488,0;4.1159,-3.0047,0;3.4669,-2.5978,0;7.6588,11.7395,0;7.473,10.9965,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;6.5299,7.099,0;6.3236,6.4632,0;4.2027,6.4631,0;3.9968,7.1001,0;-1.0494,-4.7079,0;5.1529,-2.4559,0;6.8158,12.5556,0;-.4893,-.1031,0;.9488,-.4972,0;6.2557,7.9508,0;4.8176,8.3449,0;-.0257,-3.3579,0;4.1864,-1.0645,0;5.7922,11.2056,0;-3.2253,9.9338,0;-3.0158,10.9117,0;-3.9936,11.1211,0;-4.2031,10.1433,0;-2.2475,9.7244,0;-2.038,10.7022,0;-4.9714,11.3306,0;-5.1809,10.3528,0;-1.2697,9.5149,0;-1.0602,10.4927,0;-5.9492,11.5401,0;-6.1587,10.5623,0;-.2919,9.3054,0;-.0824,10.2832,0;-6.9271,11.7496,0;-7.1365,10.7718,0;.6859,9.0959,0;.8954,10.0737,0;-7.9049,11.9591,0;-8.1144,10.9813,0;1.6638,8.8864,0;1.8732,9.8642,0;-8.8827,12.1686,0;-9.0922,11.1908,0;-14.3479,14.1566,0;-14.5293,13.3098,0;-1.0847,-2.1239,0;2.685,-1.6892,0;6.8512,9.9716,0;3.0815,9.5369,0;
DuplicatesCHEMBL5195088
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195088.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195088.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195088.sdf