CompChem-Database: details for selected entry

CHEMBL5193625_p0 (2536133)

FormulaC59H83N11O16S2
MW1266.49
InChIKeyUPXBBETZZIXVGS-ZXDARGPCNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms171
Number_Heavy_Atoms88
Number_Rings3
Number_Bonds173
Rotat_Bonds51
Unbranched_Chain4
Chiral_Centers11
ONatoms27
HB_Donor15
HB_Acceptor16
OpenEye_HB_Donors17
OpenEye_HB_Acceptors13
Lipinski_HB_Donors15
Lipinski_HB_Acceptors27
Lipinski_Violations3
XLogP30
XLogP-1.23
logP4.3978
PSA496.67
MR328.064
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-722.48101
PM7_Total_Energy_ev-15499.99299
PM7_Electronic_Energy_ev-238145.65495
PM7_Dipole_Debye9.15642
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.741
PM7_LUMO_Energy_ev-0.294
PM7_COSMO_Area_square_ang1067.74
PM7_COSMO_Volue_cubic_ang1556.66
PM7_Electron_Affinity_ev0.294
PM7_Ionization_Energy_ev8.741
PM7_Energy_Gap_ev8.447
PM7_Global_Hardness_ev4.2235
PM7_Global_Softness_ev0.23677045104770925
PM7_Chemical_Potential_ev-4.5175
PM7_Electronigativity_ev4.5175
PM7_Back_Donation_Energy_ev-1.055875
PM7_Electrophilicity_ev2.41598274535338
OPENEYE_Name(3~{S})-4-[[(1~{S})-2-[[(1~{S})-3-amino-1-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-2-[[(1~{S})-1-carboxy-3-methylsulfanyl-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]amino]-1-methyl-2-oxo-ethyl]amino]-3-[[(2~{S},3~{S})-2-[[(2~{S})-2-amino-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxo-butanoic acid
SMILESc1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCSC)Cc2ccc(cc2)O)C(C)C)CCSC)Cc3ccc(cc3)O)CC(=O)N)C)CC(=O)O)C(C)CC)N
Canonical_SMILESCSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCSC)Cc1ccc(cc1)O)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](Cc1ccccc1)N)CC(=O)O)C)CC(=O)N)Cc1ccc(cc1)O
InChI1/C59H83N11O16S2/c1-8-32(4)49(70-51(77)39(60)26-34-12-10-9-11-13-34)58(84)68-45(30-47(74)75)53(79)62-33(5)50(76)65-44(29-46(61)73)56(82)66-42(27-35-14-18-37(71)19-15-35)54(80)63-40(22-24-87-6)52(78)69-48(31(2)3)57(83)67-43(28-36-16-20-38(72)21-17-36)55(81)64-41(59(85)86)23-25-88-7/h9-21,31-33,39-45,48-49,71-72H,8,22-30,60H2,1-7H3,(H2,61,73)(H,62,79)(H,63,80)(H,64,81)(H,65,76)(H,66,82)(H,67,83)(H,68,84)(H,69,78)(H,70,77)(H,74,75)(H,85,86)/f/h62-70,74,85H,61H2
InChI_3D1S/C59H83N11O16S2/c1-8-32(4)49(70-51(77)39(60)26-34-12-10-9-11-13-34)58(84)68-45(30-47(74)75)53(79)62-33(5)50(76)65-44(29-46(61)73)56(82)66-42(27-35-14-18-37(71)19-15-35)54(80)63-40(22-24-87-6)52(78)69-48(31(2)3)57(83)67-43(28-36-16-20-38(72)21-17-36)55(81)64-41(59(85)86)23-25-88-7/h9-21,31-33,39-45,48-49,71-72H,8,22-30,60H2,1-7H3,(H2,61,73)(H,62,79)(H,63,80)(H,64,81)(H,65,76)(H,66,82)(H,67,83)(H,68,84)(H,69,78)(H,70,77)(H,74,75)(H,85,86)/t32-,33-,39-,40-,41-,42-,43-,44-,45-,48-,49-/m0/s1
AuxInfo1/1/N:31,33,34,35,32,36,37,43,1,2,3,4,5,6,7,8,9,10,11,12,13,44,45,46,47,38,39,40,41,42,58,59,48,14,15,16,17,18,49,53,57,50,56,51,52,19,29,55,54,20,21,25,24,22,28,23,27,26,30,61,60,62,66,70,64,63,69,65,68,67,83,84,71,81,85,72,73,77,76,74,80,75,79,78,82,86,87,88/E:(2,3)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(74,75)(85,86)/F:31,33,34,35,32,36,37,43,1,2,3,4,5,6,7,8,9,10,11,12,13,44,45,46,47,38,39,40,41,42,58,59,48,14,15,16,17,18,49,53,57,50,56,51,52,19,29,55,54,20,21,25,24,22,28,23,27,26,30,61,60,62,66,70,64,63,69,65,68,67,83,84,71,85,81,72,73,77,76,74,80,75,79,78,86,82,87,88/E:(2,3)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/rA:171cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;;;;;;;;;;;;;;;;s14;s15;s16;s19;s29;s31;;;s44;s45;s20s32;s21s38;s22s39;s23s41;s24s42;s25s44;s26;s27;s28s40;s30s45;s33s34s55;s35s43s54;s19;s49;s24s48;s23s50;s20s51;s26s52;s22s53;s21s54;s25s55;s27s56;s28s57;d19;d20;d21;d22;d23;d24;d25;d26;d27;d28;d29;d30;s17;s18;s29;s30;s36s46;s37s47;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s31;s31;s31;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;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s60;s61;s61;s62;s63;s64;s65;s66;s67;s68;s69;s70;s83;s84;s85;s86;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.0995,15.106,0;2.3645,15.106,0;8.2306,7.611,0;9.9656,7.611,0;4.0995,16.1112,0;2.3645,16.1112,0;8.2306,6.6058,0;9.9656,6.6058,0;0,2.0104,0;3.232,14.6085,0;9.0981,8.1085,0;3.232,16.6189,0;9.0981,6.0981,0;1.134,12.9745,0;1.5,9.8764,0;1,4.0104,0;4.232,12.6085,0;2.366,11.1085,0;3.366,8.3764,0;6.732,13.4745,0;2.5,5.8764,0;8.232,11.6085,0;10.0981,10.1085,0;5.366,7.3764,0;11.5981,11.9745,0;4.5,3.8764,0;3.5,9.8764,0;9.232,13.6085,0;8.232,14.6085,0;2.5,2.8764,0;5.732,17.4745,0;15.5981,10.9745,0;0,3.0104,0;3.232,13.6085,0;9.0981,9.1085,0;2,12.4745,0;4.366,7.3764,0;3.5,3.8764,0;5.732,14.4745,0;12.5981,10.9745,0;5.732,15.4745,0;13.5981,10.9745,0;2.5,9.8764,0;0,4.0104,0;3.2321,12.6085,0;1.5,11.6085,0;3.366,7.3764,0;5.732,13.4745,0;2.5,4.8764,0;8.232,12.6085,0;9.0981,10.1085,0;11.5981,10.9745,0;8.232,13.6085,0;2.5,3.8764,0;.2679,12.4745,0;0,5.0104,0;2.5,8.8764,0;3.2321,11.6085,0;1,10.7424,0;3.366,6.3764,0;4.732,13.4745,0;1.5,4.8764,0;7.232,12.6085,0;9.0981,11.1085,0;10.5981,10.9745,0;1.134,13.9745,0;1,9.0104,0;1.5,3.1444,0;4.732,11.7424,0;2.366,10.1085,0;4.232,8.8764,0;7.232,14.3405,0;1.634,6.3764,0;7.366,11.1085,0;10.5981,9.2424,0;5.866,6.5104,0;12.4641,12.4745,0;3.232,17.6189,0;9.0981,5.0981,0;5.866,8.2425,0;10.732,12.4745,0;5.732,16.4745,0;14.5981,10.9745,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5322,14.8553,0;1.9319,14.8553,0;7.7979,7.8616,0;10.3982,7.8616,0;4.5333,16.3599,0;1.9308,16.3599,0;7.7968,6.3571,0;10.3993,6.3571,0;4.5,3.3764,0;4.5,4.3764,0;5,3.8764,0;3.5,9.3764,0;3.5,10.3764,0;4,9.8764,0;9.232,14.1085,0;9.232,13.1085,0;9.732,13.6085,0;7.732,14.6085,0;8.732,14.6085,0;8.232,15.1085,0;3,2.8764,0;2,2.8764,0;2.5,2.3764,0;5.232,17.4745,0;6.232,17.4745,0;5.732,17.9745,0;15.5981,11.4745,0;15.5981,10.4745,0;16.0981,10.9745,0;-.5,3.0104,0;.5,3.0104,0;2.732,13.6085,0;3.732,13.6085,0;8.5981,9.1085,0;9.5981,9.1085,0;2.25,12.9075,0;2.433,12.2245,0;4.366,6.8764,0;4.366,7.8764,0;3.5,4.3764,0;3.5,3.3764,0;6.232,14.4745,0;5.232,14.4745,0;12.5981,10.4745,0;12.5981,11.4745,0;5.232,15.4745,0;6.232,15.4745,0;13.5981,11.4745,0;13.5981,10.4745,0;2.5,10.3764,0;-.5,4.0104,0;2.7321,12.6085,0;1.067,11.8585,0;2.866,7.3764,0;5.732,12.9745,0;3,4.8764,0;8.732,12.6085,0;8.5981,10.1085,0;11.5981,10.4745,0;7.732,13.6085,0;2,3.8764,0;-.1651,12.7245,0;.2679,11.9745,0;.433,5.2604,0;-.433,5.2604,0;2.067,8.6264,0;3.6651,11.3585,0;.5,10.7424,0;3.799,6.1264,0;4.482,13.9075,0;1.25,5.3094,0;6.982,12.1755,0;9.5311,11.3585,0;10.3481,11.4075,0;3.6651,17.8689,0;8.6651,4.8481,0;6.366,8.2425,0;10.732,12.9745,0;
DuplicatesCHEMBL5193625_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193625_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193625_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193625_p0.sdf