CompChem-Database: details for selected entry

CHEMBL5193625_p7 (2536134)

FormulaC59H82N11O16S2
MW1265.48
InChIKeyUPXBBETZZIXVGS-MSIFNVJJNA-M
Entry_Date2023-09-01
Net_Charge-1
Number_Atoms172
Number_Heavy_Atoms88
Number_Rings3
Number_Bonds174
Rotat_Bonds51
Unbranched_Chain4
Chiral_Centers11
ONatoms27
HB_Donor15
HB_Acceptor16
OpenEye_HB_Donors16
OpenEye_HB_Acceptors14
Lipinski_HB_Donors13
Lipinski_HB_Acceptors27
Lipinski_Violations3
XLogP30
XLogP0.2
logP2.9807
PSA498.29
MR329.321
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-751.66591
PM7_Total_Energy_ev-15487.90819
PM7_Electronic_Energy_ev-237543.10743
PM7_Dipole_Debye45.91996
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-5.567
PM7_LUMO_Energy_ev0.298
PM7_COSMO_Area_square_ang1064.78
PM7_COSMO_Volue_cubic_ang1529.34
PM7_Electron_Affinity_ev-0.298
PM7_Ionization_Energy_ev5.567
PM7_Energy_Gap_ev5.865
PM7_Global_Hardness_ev2.9325
PM7_Global_Softness_ev0.3410059676044331
PM7_Chemical_Potential_ev-2.6345
PM7_Electronigativity_ev2.6345
PM7_Back_Donation_Energy_ev-0.733125
PM7_Electrophilicity_ev1.183391346973572
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-carboxylato-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-azaniumyl-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxo-butanoate
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)[NH3+]
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)[NH3+])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)/p-1/fC59H82N11O16S2/h60,62-70H,61H2/q-1
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)/p+1/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:m/E:m/rA:170cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNNNNOOOOOOOOOOOOOOO-O-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s61;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.9641,8.1473,0;2.4616,7.2798,0;10.2943,14.1056,0;8.7917,14.9731,0;4.4667,7.2767,0;2.9642,6.4092,0;10.7969,14.9761,0;9.2943,15.8436,0;0,2.0104,0;2.9641,8.1444,0;9.2942,14.1085,0;3.9693,6.4033,0;10.2994,15.8495,0;-1.634,11.1085,0;-1.5,7.8764,0;-1,4.0104,0;2.8301,10.3764,0;.2321,9.8764,0;-2.366,5.6444,0;4.5622,12.3764,0;-2.5,4.1444,0;6.7942,11.5104,0;9.1603,11.8764,0;-5.366,5.6444,0;9.5263,9.5104,0;-4.5,2.1444,0;-2.866,8.2425,0;6.6603,13.7425,0;5.2942,14.1085,0;-2.5,1.1444,0;1.6962,15.3405,0;13.4904,8.3764,0;0,3.0104,0;2.4641,9.0104,0;8.7942,13.2424,0;-1.134,10.2425,0;-4.366,5.6444,0;-3.5,2.1444,0;3.1962,12.7425,0;10.8923,9.8764,0;2.6962,13.6085,0;11.7583,9.3764,0;-2.366,7.3764,0;0,4.0104,0;1.9641,9.8764,0;-.634,9.3764,0;-3.366,5.6444,0;3.6962,11.8764,0;-2.5,3.1444,0;6.2942,12.3764,0;8.2942,12.3764,0;10.0263,10.3764,0;5.7942,13.2425,0;-2.5,2.1444,0;-2.634,11.1085,0;0,5.0104,0;-1.866,6.5104,0;1.0981,9.3764,0;-1.5,8.8764,0;-3.366,4.6444,0;2.8301,11.3764,0;-1.5,3.1444,0;5.4282,11.8764,0;7.7942,11.5104,0;9.1603,10.8764,0;-1.134,11.9745,0;-.634,7.3764,0;-1.5,4.8764,0;3.6962,9.8764,0;.2321,10.8764,0;-1.866,4.7783,0;4.5622,13.3764,0;-1.634,4.6444,0;6.2942,10.6444,0;10.0263,12.3764,0;-5.866,6.5104,0;10.0263,8.6444,0;4.4693,5.5373,0;10.7994,16.7156,0;-5.866,4.7783,0;8.5263,9.5104,0;2.1962,14.4745,0;12.6244,8.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.2135,8.5807,0;1.9616,7.2805,0;10.5436,13.6722,0;8.2917,14.9723,0;4.9667,7.2782,0;2.7129,5.977,0;11.2969,14.9746,0;9.043,16.2759,0;-4.5,2.6444,0;-5,2.1444,0;-4.5,1.6444,0;-3.299,7.9925,0;-2.433,8.4925,0;-3.116,8.6755,0;6.4103,14.1755,0;6.9103,13.3094,0;7.0933,13.9925,0;5.7272,14.3585,0;4.8612,13.8585,0;5.0442,14.5415,0;-3,1.1444,0;-2,1.1444,0;-2.5,.6444,0;1.2631,15.0905,0;2.1292,15.5905,0;1.4462,15.7735,0;13.7404,8.8094,0;13.2404,7.9434,0;13.9234,8.1264,0;.5,3.0104,0;-.5,3.0104,0;2.0311,8.7604,0;2.8971,9.2604,0;8.3612,13.4924,0;9.2272,12.9924,0;-1.567,9.9925,0;-.701,10.4925,0;-4.366,6.1444,0;-4.366,5.1444,0;-3.5,1.6444,0;-3.5,2.6444,0;3.6292,12.9925,0;2.7631,12.4925,0;10.6423,9.4434,0;11.1423,10.3094,0;3.1292,13.8585,0;2.2631,13.3585,0;12.0083,9.8094,0;11.5083,8.9434,0;-2.799,7.1264,0;.5,4.0104,0;1.7141,10.3094,0;-.384,8.9434,0;-3.366,6.1444,0;3.9462,11.4434,0;-3,3.1444,0;6.7272,12.6264,0;7.8612,12.6264,0;10.2763,10.8094,0;5.3612,12.9925,0;-2,2.1444,0;-2.884,10.6755,0;-2.884,11.5415,0;.5,5.0104,0;-.5,5.0104,0;-1.366,6.5104,0;1.0981,8.8764,0;-1.933,9.1264,0;-3.799,4.3944,0;2.3971,11.6264,0;-1.25,2.7114,0;5.4282,11.3764,0;8.0442,11.0774,0;8.7272,10.6264,0;4.9693,5.5373,0;11.2994,16.7156,0;0,5.5104,0;
DuplicatesCHEMBL5193625_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193625_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193625_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193625_p7.sdf