CompChem-Database: details for selected entry

CHEMBL5193298 (2535786)

FormulaC63H77N7O10
MW1092.34
InChIKeyROVDBNLZIILDNO-YIRRXWPWNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms157
Number_Heavy_Atoms80
Number_Rings9
Number_Bonds165
Rotat_Bonds36
Unbranched_Chain14
Chiral_Centers10
ONatoms17
HB_Donor5
HB_Acceptor8
OpenEye_HB_Donors5
OpenEye_HB_Acceptors8
Lipinski_HB_Donors5
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP6.29
logP8.8266
PSA221.65
MR309.356
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-299.7455
PM7_Total_Energy_ev-13033.74385
PM7_Electronic_Energy_ev-188507.76126
PM7_Dipole_Debye9.61268
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.274
PM7_LUMO_Energy_ev-0.488
PM7_COSMO_Area_square_ang1023.58
PM7_COSMO_Volue_cubic_ang1408
PM7_Electron_Affinity_ev0.488
PM7_Ionization_Energy_ev9.274
PM7_Energy_Gap_ev8.786
PM7_Global_Hardness_ev4.393
PM7_Global_Softness_ev0.22763487366264512
PM7_Chemical_Potential_ev-4.881
PM7_Electronigativity_ev4.881
PM7_Back_Donation_Energy_ev-1.09825
PM7_Electrophilicity_ev2.7116049396767585
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 2-(methoxycarbonylamino)acetate
SMILESc1ccc(cc1)C2CC2NC(=O)C3CN(CC3C(=O)NC4CC4c5ccccc5)C(=O)c6ccc(cc6)C(=O)N7CC(C(C7)C(=O)NCCCCCCCCCCCCOC(=O)CNC(=O)OC)C(=O)NC8CC8c9ccccc9
Canonical_SMILESCOC(=O)NCC(=O)OCCCCCCCCCCCCNC(=O)[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
InChI1/C63H77N7O10/c1-79-63(78)65-36-56(71)80-32-20-9-7-5-3-2-4-6-8-19-31-64-57(72)49-37-69(38-50(49)58(73)66-53-33-46(53)41-21-13-10-14-22-41)61(76)44-27-29-45(30-28-44)62(77)70-39-51(59(74)67-54-34-47(54)42-23-15-11-16-24-42)52(40-70)60(75)68-55-35-48(55)43-25-17-12-18-26-43/h10-18,21-30,46-55H,2-9,19-20,31-40H2,1H3,(H,64,72)(H,65,78)(H,66,73)(H,67,74)(H,68,75)/f/h64-68H
InChI_3D1S/C63H77N7O10/c1-79-63(78)65-36-56(71)80-32-20-9-7-5-3-2-4-6-8-19-31-64-57(72)49-37-69(38-50(49)58(73)66-53-33-46(53)41-21-13-10-14-22-41)61(76)44-27-29-45(30-28-44)62(77)70-39-51(59(74)67-54-34-47(54)42-23-15-11-16-24-42)52(40-70)60(75)68-55-35-48(55)43-25-17-12-18-26-43/h10-18,21-30,46-55H,2-9,19-20,31-40H2,1H3,(H,64,72)(H,65,78)(H,66,73)(H,67,74)(H,68,75)/t46-,47-,48-,49-,50-,51-,52-,53+,54+,55+/m1/s1
AuxInfo1/1/N:50,52,53,54,55,56,57,58,59,3,1,2,8,9,4,5,6,7,60,61,18,19,14,15,16,17,12,13,10,11,62,63,35,33,34,51,39,38,36,37,24,22,23,21,20,42,40,41,46,45,43,44,49,47,48,31,30,29,27,28,26,25,32,69,70,68,66,67,65,64,77,76,75,73,74,72,71,78,80,79/E:(11,12)(13,14)(15,16,17,18)(21,22)(23,24,25,26)(27,28)(29,30)(34,35)(39,40)(42,43)(47,48)(51,52)(54,55)(59,60)(67,68)(74,75)/gE:(4,5)/F:m/E:m/rA:157cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;;d10;s11;s4;d5;s6;d7;s8;d9;s10d11;s12d13;d14s15;d16s17;d18s19;s20;s21;;;;;;;;;;;;;;s22s33;s23s34;s24s35;s27s36;s28s37s43;s29s38;s30s39s45;s33s40;s34s41;s35s42;;s31;;s52;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s25s36s37;s26s38s39;s27s47;s28s48;s29s49;s30s62;s32s51;d25;d26;d27;d28;d29;d30;d31;d32;s31s63;s32s50;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s66;s67;s68;s69;s70;/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;.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;2.0135,3.4199,0;3.753,4.4278,0;.8282,-5.0087,0;6.0205,-.7638,0;4.9383,12.8564,0;.4993,2.5426,0;5.2672,5.3051,0;.1814,-1.7406,0;2.7127,-.3666,0;5.5851,9.5883,0;3.0538,8.2143,0;-10.9984,9.4535,0;-13.2615,10.824,0;-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;-14.5468,11.985,0;-11.9762,9.6629,0;-3.4834,8.7291,0;-4.4612,8.9386,0;-2.5056,8.5196,0;-5.439,9.1481,0;-1.5278,8.3102,0;-6.4168,9.3576,0;-.55,8.1007,0;-7.3946,9.5671,0;.4279,7.8912,0;-8.3725,9.7766,0;1.4057,7.6817,0;-9.3503,9.986,0;.5008,1.5426,0;5.2657,6.3051,0;-.6281,-2.3277,0;3.0202,-1.3182,0;6.3946,10.1753,0;2.3835,7.4722,0;-12.954,9.8724,0;-.3675,3.0413,0;6.134,4.8064,0;1.0946,-2.1481,0;3.383,.3755,0;4.6719,9.9958,0;2.7463,9.1658,0;-10.6909,8.5019,0;-12.5912,11.5661,0;-10.3281,10.1955,0;-14.2393,11.0335,0;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;.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;-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;-15.0226,11.8313,0;-14.071,12.1388,0;-14.7006,12.4608,0;-12.081,9.174,0;-11.8715,10.1519,0;-3.3787,9.218,0;-3.5881,8.2402,0;-4.5659,8.4497,0;-4.3565,9.4275,0;-2.4008,9.0086,0;-2.6103,8.0307,0;-5.5438,8.6592,0;-5.3343,9.637,0;-1.423,8.7991,0;-1.6325,7.8213,0;-6.5216,8.8687,0;-6.3121,9.8465,0;-.4452,8.5896,0;-.6547,7.6118,0;-7.4994,9.0782,0;-7.2899,10.056,0;.5326,8.3801,0;.3231,7.4023,0;-8.4772,9.2877,0;-8.2677,10.2655,0;1.5104,8.1706,0;1.3009,7.1928,0;-9.455,9.4971,0;-9.2455,10.4749,0;-1.0847,-2.1239,0;2.685,-1.6892,0;6.8512,9.9716,0;2.5372,6.9964,0;-13.2892,9.5014,0;
DuplicatesCHEMBL5193298
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193298.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193298.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193298.sdf