CompChem-Database: details for selected entry

CHEMBL5199615 (2542598)

FormulaC59H72N6O7
MW977.25
InChIKeyIAJMQFVLPYJVGY-UEJHFOTENA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms144
Number_Heavy_Atoms72
Number_Rings9
Number_Bonds152
Rotat_Bonds31
Unbranched_Chain14
Chiral_Centers10
ONatoms13
HB_Donor5
HB_Acceptor7
OpenEye_HB_Donors5
OpenEye_HB_Acceptors7
Lipinski_HB_Donors5
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP6.28
logP8.5288
PSA177.25
MR285.53
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-194.54746
PM7_Total_Energy_ev-11402.5373
PM7_Electronic_Energy_ev-172634.98446
PM7_Dipole_Debye9.35154
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.304
PM7_LUMO_Energy_ev-0.521
PM7_COSMO_Area_square_ang848.36
PM7_COSMO_Volue_cubic_ang1282.38
PM7_Electron_Affinity_ev0.521
PM7_Ionization_Energy_ev9.304
PM7_Energy_Gap_ev8.783
PM7_Global_Hardness_ev4.3915
PM7_Global_Softness_ev0.22771262666514858
PM7_Chemical_Potential_ev-4.9125
PM7_Electronigativity_ev4.9125
PM7_Back_Donation_Energy_ev-1.097875
PM7_Electrophilicity_ev2.7476552715473073
OPENEYE_Name(3~{S},4~{S})-1-[4-[(3~{S},4~{S})-3,4-bis[[(1~{S},2~{R})-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-~{N}4-(12-hydroxydodecyl)-~{N}3-[(1~{S},2~{R})-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
SMILESc1ccc(cc1)C2CC2NC(=O)C3CN(CC3C(=O)NC4CC4c5ccccc5)C(=O)c6ccc(cc6)C(=O)N7CC(C(C7)C(=O)NCCCCCCCCCCCCO)C(=O)NC8CC8c9ccccc9
Canonical_SMILESOCCCCCCCCCCCCNC(=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/C59H72N6O7/c66-31-19-8-6-4-2-1-3-5-7-18-30-60-54(67)47-35-64(36-48(47)55(68)61-51-32-44(51)39-20-12-9-13-21-39)58(71)42-26-28-43(29-27-42)59(72)65-37-49(56(69)62-52-33-45(52)40-22-14-10-15-23-40)50(38-65)57(70)63-53-34-46(53)41-24-16-11-17-25-41/h9-17,20-29,44-53,66H,1-8,18-19,30-38H2,(H,60,67)(H,61,68)(H,62,69)(H,63,70)/f/h60-63H
InChI_3D1S/C59H72N6O7/c66-31-19-8-6-4-2-1-3-5-7-18-30-60-54(67)47-35-64(36-48(47)55(68)61-51-32-44(51)39-20-12-9-13-21-39)58(71)42-26-28-43(29-27-42)59(72)65-37-49(56(69)62-52-33-45(52)40-22-14-10-15-23-40)50(38-65)57(70)63-53-34-46(53)41-24-16-11-17-25-41/h9-17,20-29,44-53,66H,1-8,18-19,30-38H2,(H,60,67)(H,61,68)(H,62,69)(H,63,70)/t44-,45-,46-,47-,48-,49-,50-,51+,52+,53+/m1/s1
AuxInfo1/1/N:48,49,50,51,52,53,54,55,3,1,2,8,9,4,5,6,7,56,57,18,19,14,15,16,17,12,13,10,11,58,59,33,31,32,37,36,34,35,24,22,23,21,20,40,38,39,44,43,41,42,47,45,46,30,29,27,28,26,25,65,64,62,63,61,60,72,71,70,68,69,67,66/E:(10,11)(12,13)(14,15,16,17)(20,21)(22,23,24,25)(26,27)(28,29)(33,34)(37,38)(40,41)(45,46)(49,50)(52,53)(56,57)(62,63)(69,70)/gE:(3,4)/F:m/E:m/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;;d10;s11;s4;d5;s6;d7;s8;d9;s10d11;s12d13;d14s15;d16s17;d18s19;s20;s21;;;;;;;;;;;;s22s31;s23s32;s24s33;s27s34;s28s35s41;s29s36;s30s37s43;s31s38;s32s39;s33s40;;s48;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s25s34s35;s26s36s37;s27s45;s28s46;s29s47;s30s58;d25;d26;d27;d28;d29;d30;s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s62;s63;s64;s65;s72;/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;-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;-.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;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;.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;-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;-1.0847,-2.1239,0;2.685,-1.6892,0;6.8512,9.9716,0;3.0815,9.5369,0;-10.119,12.3649,0;
DuplicatesCHEMBL5199615
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199615.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199615.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199615.sdf