CompChem-Database: details for selected entry

CHEMBL5194061 (2536632)

FormulaC59H81N11O17
MW1216.35
InChIKeyIINIWVRIYBSIJI-XPDAODQTNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms168
Number_Heavy_Atoms87
Number_Rings3
Number_Bonds170
Rotat_Bonds51
Unbranched_Chain5
Chiral_Centers7
ONatoms28
HB_Donor14
HB_Acceptor16
OpenEye_HB_Donors15
OpenEye_HB_Acceptors13
Lipinski_HB_Donors14
Lipinski_HB_Acceptors28
Lipinski_Violations3
XLogP30
XLogP-0.16
logP4.7634
PSA438.15
MR312.849
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-773.87734
PM7_Total_Energy_ev-15414.82803
PM7_Electronic_Energy_ev-251795.06653
PM7_Dipole_Debye5.68819
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.271
PM7_LUMO_Energy_ev-0.316
PM7_COSMO_Area_square_ang960.9
PM7_COSMO_Volue_cubic_ang1479.11
PM7_Electron_Affinity_ev0.316
PM7_Ionization_Energy_ev9.271
PM7_Energy_Gap_ev8.955
PM7_Global_Hardness_ev4.4775
PM7_Global_Softness_ev0.22333891680625348
PM7_Chemical_Potential_ev-4.7935
PM7_Electronigativity_ev4.7935
PM7_Back_Donation_Energy_ev-1.119375
PM7_Electrophilicity_ev2.5659008654383024
OPENEYE_Name(4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[(2-benzamidoacetyl)amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-6-[[(3~{S})-3-(benzyloxycarbonylamino)-3-carboxy-propanoyl]amino]hexanoyl]amino]-5-[[(1~{S})-2-[[2-[[(1~{S})-1-carbamoyl-2-methyl-propyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILESc1ccc(cc1)C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N)C(C)C)Cc2ccc(cc2)O)CCC(=O)O)CCCCNC(=O)CC(C(=O)O)NC(=O)OCc3ccccc3)CC(C)C)C(C)C
Canonical_SMILESOC(=O)CC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N)C(C)C)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)c1ccccc1)CC(C)C)CCCCNC(=O)C[C@@H](C(=O)O)NC(=O)OCc1ccccc1
InChI1/C59H81N11O17/c1-33(2)27-42(67-57(83)50(35(5)6)70-47(74)30-62-52(78)38-17-11-8-12-18-38)56(82)64-40(19-13-14-26-61-45(72)29-44(58(84)85)68-59(86)87-32-37-15-9-7-10-16-37)54(80)65-41(24-25-48(75)76)55(81)66-43(28-36-20-22-39(71)23-21-36)53(79)63-31-46(73)69-49(34(3)4)51(60)77/h7-12,15-18,20-23,33-35,40-44,49-50,71H,13-14,19,24-32H2,1-6H3,(H2,60,77)(H,61,72)(H,62,78)(H,63,79)(H,64,82)(H,65,80)(H,66,81)(H,67,83)(H,68,86)(H,69,73)(H,70,74)(H,75,76)(H,84,85)/f/h61-70,75,84H,60H2
InChI_3D1S/C59H81N11O17/c1-33(2)27-42(67-57(83)50(35(5)6)70-47(74)30-62-52(78)38-17-11-8-12-18-38)56(82)64-40(19-13-14-26-61-45(72)29-44(58(84)85)68-59(86)87-32-37-15-9-7-10-16-37)54(80)65-41(24-25-48(75)76)55(81)66-43(28-36-20-22-39(71)23-21-36)53(79)63-31-46(73)69-49(34(3)4)51(60)77/h7-12,15-18,20-23,33-35,40-44,49-50,71H,13-14,19,24-32H2,1-6H3,(H2,60,77)(H,61,72)(H,62,78)(H,63,79)(H,64,82)(H,65,80)(H,66,81)(H,67,83)(H,68,86)(H,69,73)(H,70,74)(H,75,76)(H,84,85)/t40-,41-,42-,43-,44-,49-,50-/m0/s1
AuxInfo1/1/N:32,33,34,35,36,37,2,1,5,6,3,4,45,46,9,10,7,8,47,11,12,13,14,44,43,49,48,38,40,41,42,39,57,58,59,16,17,15,18,53,52,54,51,56,20,22,21,29,50,55,23,19,24,26,25,27,28,30,31,60,63,61,62,68,67,66,69,70,64,65,84,72,74,73,81,85,75,71,76,78,77,79,80,82,86,83,87/E:(1,2)(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)(20,21)(22,23)(75,76)(84,85)/F:32,33,34,35,36,37,2,1,5,6,3,4,45,46,9,10,7,8,47,11,12,13,14,44,43,49,48,38,40,41,42,39,57,58,59,16,17,15,18,53,52,54,51,56,20,22,21,29,50,55,23,19,24,26,25,27,28,30,31,60,63,61,62,68,67,66,69,70,64,65,84,72,74,73,85,81,75,71,76,78,77,79,80,86,82,83,87/E:(1,2)(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)(20,21)(22,23)/rA:168cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;s15;;;;;;;;;;;;;;;;;;;s16;s17;s20;s21;s22;s29;s43;;s45;s45;;s46;s23;s24s38;s25s44;s26s47;s27s48;s28;s30s40;s32s33s48;s34s35s50;s36s37s55;s23;s19s41;s24s42;s20s49;s22s50;s21s55;s25s51;s26s52;s27s53;s28s54;s31s56;d19;d20;d21;d22;d23;d24;d25;d26;d27;d28;d29;d30;d31;s18;s29;s30;s31s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;s70;s84;s85;s86;/rC:;17.7372,2.5373,0;-.8675,.4975,0;.8675,.4975,0;16.7372,2.5344,0;18.2398,3.4019,0;-.8675,1.5027,0;.8675,1.5027,0;16.2346,3.4049,0;17.7372,4.2724,0;13.3456,11.241,0;13.3456,12.976,0;14.3508,11.241,0;14.3508,12.976,0;0,2.0104,0;12.8481,12.1085,0;16.732,4.2784,0;14.8585,12.1085,0;0,3.0104,0;11.232,6.8764,0;.866,5.5104,0;10.9641,15.6085,0;9.0981,17.1085,0;10.0981,13.1085,0;8.5981,11.2425,0;6.732,9.7425,0;5.232,7.8764,0;2.732,7.0104,0;7.5981,14.2425,0;13.232,7.8764,0;14.732,6.0104,0;3.232,9.8764,0;4.232,10.8764,0;11.0981,18.1085,0;10.0981,19.1085,0;.732,8.0104,0;-.268,7.0104,0;11.0981,12.1085,0;16.232,5.1444,0;12.232,6.8764,0;.866,4.5104,0;10.9641,14.6085,0;7.5981,13.2425,0;7.5981,12.2425,0;7.732,7.7425,0;8.732,7.7425,0;6.732,7.7425,0;4.232,8.8764,0;9.732,7.7425,0;10.0981,17.1085,0;10.0981,12.1085,0;7.5981,11.2425,0;6.732,8.7425,0;4.232,7.8764,0;1.732,7.0104,0;13.232,6.8764,0;4.232,9.8764,0;10.0981,18.1085,0;.732,7.0104,0;8.5981,16.2425,0;.866,3.5104,0;10.9641,13.6085,0;10.732,7.7425,0;10.0981,16.1085,0;1.732,6.0104,0;9.0981,12.1085,0;7.5981,10.2425,0;5.732,8.7425,0;3.232,7.8764,0;14.232,6.8764,0;-.866,3.5104,0;10.732,6.0104,0;0,6.0104,0;11.8301,16.1085,0;8.5981,17.9745,0;9.232,13.6085,0;9.0981,10.3764,0;5.866,10.2425,0;5.732,7.0104,0;3.232,6.1444,0;8.4641,14.7425,0;12.366,8.3764,0;14.232,5.1444,0;15.8585,12.1085,0;6.732,14.7425,0;14.0981,8.3764,0;15.732,6.0104,0;0,-.5,0;17.9872,2.1043,0;-1.3001,.2469,0;1.3001,.2469,0;16.4879,2.101,0;18.7398,3.4012,0;-1.3012,1.7514,0;1.3012,1.7514,0;15.7346,3.4034,0;17.9885,4.7047,0;13.0949,10.8083,0;13.0949,13.4086,0;14.5995,10.8072,0;14.5995,13.4097,0;3.232,9.3764,0;3.232,10.3764,0;2.732,9.8764,0;4.732,10.8764,0;3.732,10.8764,0;4.232,11.3764,0;11.0981,17.6085,0;11.0981,18.6085,0;11.5981,18.1085,0;10.5981,19.1085,0;9.5981,19.1085,0;10.0981,19.6085,0;1.232,8.0104,0;.232,8.0104,0;.732,8.5104,0;-.268,7.5104,0;-.268,6.5104,0;-.768,7.0104,0;11.0981,12.6085,0;11.0981,11.6085,0;15.799,4.8944,0;16.6651,5.3944,0;12.232,6.3764,0;12.232,7.3764,0;.366,4.5104,0;1.366,4.5104,0;11.4641,14.6085,0;10.4641,14.6085,0;7.0981,13.2425,0;8.0981,13.2425,0;7.0981,12.2425,0;8.0981,12.2425,0;7.732,7.2425,0;7.732,8.2425,0;8.732,7.2425,0;8.732,8.2425,0;6.232,7.7425,0;6.732,7.2425,0;3.732,8.8764,0;4.732,8.8764,0;9.732,7.2425,0;9.732,8.2425,0;10.5981,17.1085,0;10.0981,11.6085,0;7.0981,11.2425,0;7.232,8.7425,0;4.232,7.3764,0;1.732,7.5104,0;13.232,6.3764,0;4.732,9.8764,0;9.5981,18.1085,0;.732,6.5104,0;8.0981,16.2425,0;8.8481,15.8094,0;1.299,3.2604,0;11.3971,13.3585,0;10.982,8.1755,0;9.6651,15.8585,0;2.1651,5.7604,0;8.8481,12.5415,0;8.0311,9.9925,0;5.482,9.1755,0;2.982,8.3094,0;14.482,7.3094,0;16.1085,11.6755,0;6.732,15.2425,0;14.0981,8.8764,0;
DuplicatesCHEMBL5194061
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194061.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194061.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194061.sdf