CompChem-Database: details for selected entry

CHEMBL5195614 (2538350)

FormulaC65H81N7O9
MW1104.4
InChIKeyPDVGHNLYEORSTH-MGDSKHEHNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms162
Number_Heavy_Atoms81
Number_Rings9
Number_Bonds170
Rotat_Bonds35
Unbranched_Chain12
Chiral_Centers10
ONatoms16
HB_Donor5
HB_Acceptor8
OpenEye_HB_Donors5
OpenEye_HB_Acceptors8
Lipinski_HB_Donors5
Lipinski_HB_Acceptors16
Lipinski_Violations3
XLogP30
XLogP6.89
logP9.3853
PSA212.42
MR317.534
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-293.81382
PM7_Total_Energy_ev-13039.10669
PM7_Electronic_Energy_ev-201235.08003
PM7_Dipole_Debye8.07713
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.163
PM7_LUMO_Energy_ev-0.416
PM7_COSMO_Area_square_ang1009.73
PM7_COSMO_Volue_cubic_ang1427.9
PM7_Electron_Affinity_ev0.416
PM7_Ionization_Energy_ev9.163
PM7_Energy_Gap_ev8.747
PM7_Global_Hardness_ev4.3735
PM7_Global_Softness_ev0.22864982279638732
PM7_Chemical_Potential_ev-4.7895
PM7_Electronigativity_ev4.7895
PM7_Back_Donation_Energy_ev-1.093375
PM7_Electrophilicity_ev2.622534611866926
OPENEYE_Name~{tert}-butyl 2-[12-[[(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]dodecanoylamino]acetate
SMILESc1ccc(cc1)C2CC2NC(=O)C3CN(CC3C(=O)NC4CC4c5ccccc5)C(=O)c6ccc(cc6)C(=O)N7CC(C(C7)C(=O)NCCCCCCCCCCCC(=O)NCC(=O)OC(C)(C)C)C(=O)NC8CC8c9ccccc9
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)NCCCCCCCCCCCC(=O)NCC(=O)OC(C)(C)C
InChI1/C65H81N7O9/c1-65(2,3)81-58(74)37-67-57(73)28-20-9-7-5-4-6-8-10-21-33-66-59(75)50-38-71(39-51(50)60(76)68-54-34-47(54)42-22-14-11-15-23-42)63(79)45-29-31-46(32-30-45)64(80)72-40-52(61(77)69-55-35-48(55)43-24-16-12-17-25-43)53(41-72)62(78)70-56-36-49(56)44-26-18-13-19-27-44/h11-19,22-27,29-32,47-56H,4-10,20-21,28,33-41H2,1-3H3,(H,66,75)(H,67,73)(H,68,76)(H,69,77)(H,70,78)/f/h66-70H
InChI_3D1S/C65H81N7O9/c1-65(2,3)81-58(74)37-67-57(73)28-20-9-7-5-4-6-8-10-21-33-66-59(75)50-38-71(39-51(50)60(76)68-54-34-47(54)42-22-14-11-15-23-42)63(79)45-29-31-46(32-30-45)64(80)72-40-52(61(77)69-55-35-48(55)43-24-16-12-17-25-43)53(41-72)62(78)70-56-36-49(56)44-26-18-13-19-27-44/h11-19,22-27,29-32,47-56H,4-10,20-21,28,33-41H2,1-3H3,(H,66,75)(H,67,73)(H,68,76)(H,69,77)(H,70,78)/t47-,48-,49-,50-,51-,52-,53-,54+,55+,56+/m1/s1
AuxInfo1/1/N:50,51,52,59,58,60,57,61,56,62,3,1,2,8,9,4,5,6,7,55,63,18,19,14,15,16,17,53,12,13,10,11,64,35,33,34,54,39,38,36,37,24,22,23,21,20,42,40,41,46,45,43,44,49,47,48,31,32,30,29,27,28,26,25,65,71,72,70,68,69,67,66,79,80,78,77,75,76,74,73,81/E:(1,2,3)(12,13)(14,15)(16,17,18,19)(22,23)(24,25,26,27)(29,30)(31,32)(35,36)(40,41)(43,44)(48,49)(52,53)(55,56)(61,62)(69,70)(77,78)/gE:(4,5)/F:m/E:m/rA:162cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;s53;s55;s56;s57;s58;s59;s60;s61;s62;s63;s50s51s52;s25s36s37;s26s38s39;s27s47;s28s48;s29s49;s30s64;s31s54;d25;d26;d27;d28;d29;d30;d31;d32;s32s65;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;s51;s52;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s68;s69;s70;s71;s72;/rC:2.6632,-5.83,0;7.3697,.7266,0;-2.1388,13.6697,0;1.8547,-6.4186,0;2.5635,-4.835,0;7.6789,-.2244,0;6.3927,.94,0;-2.9491,14.2558,0;-2.2354,12.6744,0;-1.0162,4.4153,0;-1.8814,2.9114,0;-1.8875,4.9166,0;-2.7527,3.4127,0;.9372,-6.008,0;1.646,-4.4243,0;7.0043,-.9696,0;5.7181,.1948,0;-3.8653,13.8424,0;-3.1517,12.2609,0;-1.0176,3.4153,0;-2.7602,4.4178,0;.8282,-5.0087,0;6.0205,-.7638,0;-3.9712,12.8428,0;.4993,2.5426,0;-4.2771,5.2905,0;.1814,-1.7406,0;2.7127,-.3666,0;-4.608,9.5727,0;-2.0726,8.2065,0;9.958,11.7086,0;12.2169,13.0861,0;-1.4876,-3.5983,0;3.9621,-2.5289,0;-6.2827,11.4253,0;-.3065,.9518,0;1.3133,.9518,0;-5.0877,6.8788,0;-3.4679,6.8838,0;-.7691,-4.2938,0;4.846,-2.0611,0;-5.5663,12.123,0;;1.0015,0,0;-4.7841,7.8316,0;-3.7826,7.8346,0;-.5245,-3.3223,0;3.998,-1.5276,0;-5.3187,11.1522,0;14.4758,14.4635,0;13.7111,13.2739,0;13.2862,15.2282,0;8.9808,11.4962,0;11.2397,12.8736,0;8.0037,11.2837,0;7.0265,11.0712,0;6.0493,10.8587,0;5.0722,10.6463,0;4.095,10.4338,0;3.1178,10.2213,0;2.1407,10.0088,0;1.1635,9.7964,0;.1863,9.5839,0;-.7908,9.3714,0;13.4986,14.251,0;.5008,1.5426,0;-4.2786,6.2905,0;-.6281,-2.3277,0;3.0202,-1.3182,0;-5.4194,10.1573,0;-1.768,9.1589,0;10.2626,12.6611,0;1.3645,3.0439,0;-5.1423,4.7892,0;1.0946,-2.1481,0;3.383,.3755,0;-3.6961,9.983,0;-1.4,7.4664,0;10.6306,10.9686,0;12.8895,12.346,0;12.5215,14.0385,0;3.1196,-6.0343,0;7.7053,1.0973,0;-1.683,13.8754,0;1.9067,-6.9159,0;2.969,-4.5425,0;8.1679,-.329,0;6.2402,1.4161,0;-2.8986,14.7533,0;-1.829,12.3831,0;-.5832,4.6653,0;-1.8799,2.4114,0;-1.8868,5.4166,0;-3.1846,3.1608,0;.533,-6.3023,0;1.5962,-3.9268,0;7.1589,-1.4451,0;5.2296,.3015,0;-4.2704,14.1354,0;-3.2,11.7633,0;-1.8923,-3.8918,0;-1.7065,-3.1488,0;4.1159,-3.0047,0;3.4669,-2.5978,0;-6.6884,11.7176,0;-6.5003,10.9751,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-5.5452,7.0805,0;-5.337,6.4454,0;-3.2161,6.4518,0;-3.0121,7.0893,0;-1.0494,-4.7079,0;5.1529,-2.4559,0;-5.8479,12.5362,0;-.4893,-.1031,0;.9488,-.4972,0;-5.2737,7.9332,0;-3.8368,8.3317,0;-.0257,-3.3579,0;4.1864,-1.0645,0;-4.8201,11.1894,0;14.3696,14.9521,0;14.5821,13.9749,0;14.9644,14.5697,0;14.1997,13.3801,0;13.2225,13.1676,0;13.8174,12.7853,0;12.7976,15.122,0;13.7748,15.3344,0;13.1799,15.7168,0;9.0871,11.0076,0;8.8746,11.9847,0;11.346,12.385,0;11.1335,13.3622,0;8.1099,10.7951,0;7.8974,11.7723,0;7.1327,10.5826,0;6.9203,11.5598,0;6.1556,10.3701,0;5.9431,11.3473,0;5.1784,10.1577,0;4.9659,11.1348,0;4.2012,9.9452,0;3.9888,10.9224,0;3.2241,9.7327,0;3.0116,10.7099,0;2.2469,9.5203,0;2.0344,10.4974,0;1.2697,9.3078,0;1.0573,10.2849,0;.2926,9.0953,0;.0801,10.0725,0;-.6846,8.8828,0;-.8971,9.86,0;-1.0847,-2.1239,0;2.685,-1.6892,0;-5.8753,9.9521,0;-2.1043,9.5289,0;9.9263,13.0311,0;
DuplicatesCHEMBL5195614
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195614.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195614.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195614.sdf