CompChem-Database: details for selected entry

CHEMBL5188229_p7 (2530188)

FormulaC61H87N10O15S2
MW1264.54
InChIKeyOBZWRVKJOABESI-GZATXZQNNA-M
Entry_Date2023-09-01
Net_Charge-1
Number_Atoms177
Number_Heavy_Atoms88
Number_Rings3
Number_Bonds179
Rotat_Bonds51
Unbranched_Chain4
Chiral_Centers11
ONatoms25
HB_Donor14
HB_Acceptor15
OpenEye_HB_Donors14
OpenEye_HB_Acceptors13
Lipinski_HB_Donors12
Lipinski_HB_Acceptors25
Lipinski_Violations3
XLogP30
XLogP2.83
logP4.4511
PSA455.2
MR336.028
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-732.39215
PM7_Total_Energy_ev-15319.32888
PM7_Electronic_Energy_ev-242173.89269
PM7_Dipole_Debye70.06097
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-5.461
PM7_LUMO_Energy_ev0.101
PM7_COSMO_Area_square_ang1033.63
PM7_COSMO_Volue_cubic_ang1599.16
PM7_Electron_Affinity_ev-0.101
PM7_Ionization_Energy_ev5.461
PM7_Energy_Gap_ev5.562
PM7_Global_Hardness_ev2.781
PM7_Global_Softness_ev0.35958288385472853
PM7_Chemical_Potential_ev-2.68
PM7_Electronigativity_ev2.68
PM7_Back_Donation_Energy_ev-0.69525
PM7_Electrophilicity_ev1.291334052499101
OPENEYE_Name(3~{S})-3-[[(2~{S},3~{S})-2-[[(2~{S})-2-azaniumyl-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-4-[[(1~{S})-1-[[(1~{S})-2-[[(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]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]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)C)CC(C)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)CC(C)C)C)Cc1ccc(cc1)O
InChI1/C61H88N10O15S2/c1-10-35(6)51(71-53(77)42(62)29-37-14-12-11-13-15-37)60(84)69-48(32-49(74)75)58(82)67-45(28-33(2)3)55(79)63-36(7)52(76)66-46(30-38-16-20-40(72)21-17-38)56(80)64-43(24-26-87-8)54(78)70-50(34(4)5)59(83)68-47(31-39-18-22-41(73)23-19-39)57(81)65-44(61(85)86)25-27-88-9/h11-23,33-36,42-48,50-51,72-73H,10,24-32,62H2,1-9H3,(H,63,79)(H,64,80)(H,65,81)(H,66,76)(H,67,82)(H,68,83)(H,69,84)(H,70,78)(H,71,77)(H,74,75)(H,85,86)/p-1/fC61H87N10O15S2/h62-71H/q-1
InChI_3D1S/C61H88N10O15S2/c1-10-35(6)51(71-53(77)42(62)29-37-14-12-11-13-15-37)60(84)69-48(32-49(74)75)58(82)67-45(28-33(2)3)55(79)63-36(7)52(76)66-46(30-38-16-20-40(72)21-17-38)56(80)64-43(24-26-87-8)54(78)70-50(34(4)5)59(83)68-47(31-39-18-22-41(73)23-19-39)57(81)65-44(61(85)86)25-27-88-9/h11-23,33-36,42-48,50-51,72-73H,10,24-32,62H2,1-9H3,(H,63,79)(H,64,80)(H,65,81)(H,66,76)(H,67,82)(H,68,83)(H,69,84)(H,70,78)(H,71,77)(H,74,75)(H,85,86)/p+1/t35-,36-,42-,43-,44-,45-,46-,47-,48-,50-,51-/m0/s1
AuxInfo1/1/N:30,32,33,34,35,36,31,37,38,43,1,2,3,4,5,6,7,8,9,10,11,12,13,44,45,47,48,46,39,40,41,42,59,60,61,49,14,15,16,17,18,50,53,58,54,51,57,52,28,56,55,19,20,23,24,21,27,22,26,25,29,62,63,66,71,64,67,70,65,69,68,83,84,81,85,72,73,76,77,74,80,75,79,78,82,86,87,88/E:(2,3)(4,5)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(74,75)(85,86)/F:m/E:m/rA:175cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNNNNOOOOOOOOOOOOOO-O-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;;;;;;;;;;;;;;;;;s14;s15;s16;s28;s30;;;;s44;s45;s19s31;s20s39;s21s40;s22s42;s23s44;s24s46;s25;s26;s27s41;s29s45;s32s33s46;s34s35s56;s36s43s55;s50;s24s49;s19s51;s25s52;s21s53;s22s54;s20s55;s23s56;s26s57;s27s58;d19;d20;d21;d22;d23;d24;d25;d26;d27;d28;d29;s17;s18;s28;s29;s37s47;s38s48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;s83;s84;s62;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3685,11.375,0;-4.3685,13.11,0;-10.2306,20.606,0;-11.9656,20.606,0;-3.3633,11.375,0;-3.3633,13.11,0;-10.2306,21.6112,0;-11.9656,21.6112,0;0,2.0104,0;-4.866,12.2425,0;-11.0981,20.1085,0;-2.8556,12.2425,0;-11.0981,22.1189,0;-7.7321,10.7425,0;-1,4.0104,0;-6.866,13.2425,0;-5.366,6.3764,0;-7.7321,15.7425,0;-6.866,8.2425,0;-2.866,5.5104,0;-9.5981,17.2425,0;-11.0981,17.1085,0;-4.366,4.3764,0;-13.3301,16.2425,0;-1.866,8.5104,0;-8.7321,9.7425,0;-9.866,7.2425,0;-8.866,6.2425,0;-7.5981,18.2425,0;-6.5981,17.2425,0;-.866,6.5104,0;-11.7321,14.7425,0;-15.5622,16.3764,0;0,3.0104,0;-5.866,12.2425,0;-11.0981,19.1085,0;-4.366,5.3764,0;-1.866,7.5104,0;-8.7321,14.7425,0;-13.6962,17.6085,0;-7.866,7.2425,0;-9.7321,14.7425,0;-14.5622,18.1085,0;-7.7321,9.7425,0;-1,3.0104,0;-6.866,12.2425,0;-4.366,6.3764,0;-7.7321,14.7425,0;-6.866,7.2425,0;-1.866,5.5104,0;-8.5981,17.2425,0;-11.0981,18.1085,0;-12.8301,17.1085,0;-8.866,7.2425,0;-7.5981,17.2425,0;-1.866,6.5104,0;-2,3.0104,0;-7.7321,8.7425,0;-6.866,11.2425,0;-3.366,6.3764,0;-7.7321,13.7425,0;-5.866,7.2425,0;-1.866,4.5104,0;-8.5981,16.2425,0;-10.0981,18.1085,0;-11.9641,16.6085,0;-8.5981,11.2425,0;-.134,4.5104,0;-6,13.7425,0;-5.866,5.5104,0;-6.866,16.2425,0;-6,8.7425,0;-3.366,4.6444,0;-10.0981,16.3764,0;-10.2321,16.6085,0;-3.5,3.8764,0;-14.3301,16.2425,0;-1.8556,12.2425,0;-11.0981,23.1189,0;-5.2321,3.8764,0;-12.8301,15.3764,0;-10.7321,14.7425,0;-15.0622,17.2425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.6192,10.9423,0;-4.6192,13.5426,0;-9.7979,20.3553,0;-12.3982,20.3553,0;-3.1146,10.9412,0;-3.1146,13.5437,0;-9.7968,21.8599,0;-12.3993,21.8599,0;-1.366,8.5104,0;-2.366,8.5104,0;-1.866,9.0104,0;-8.7321,9.2425,0;-8.7321,10.2425,0;-9.2321,9.7425,0;-9.866,6.7425,0;-9.866,7.7425,0;-10.366,7.2425,0;-9.366,6.2425,0;-8.366,6.2425,0;-8.866,5.7425,0;-8.0981,18.2425,0;-7.0981,18.2425,0;-7.5981,18.7425,0;-6.5981,17.7425,0;-6.5981,16.7425,0;-6.0981,17.2425,0;-.866,6.0104,0;-.366,6.5104,0;-.866,7.0104,0;-11.7321,14.2425,0;-11.7321,15.2425,0;-12.2321,14.7425,0;-15.1292,16.1264,0;-15.9952,16.6264,0;-15.8122,15.9434,0;0,3.5104,0;.5,3.0104,0;-5.866,12.7425,0;-5.866,11.7425,0;-11.5981,19.1085,0;-10.5981,19.1085,0;-3.866,5.3764,0;-4.866,5.3764,0;-2.366,7.5104,0;-1.366,7.5104,0;-8.7321,14.2425,0;-8.7321,15.2425,0;-13.4462,18.0415,0;-13.9462,17.1755,0;-7.866,6.7425,0;-7.866,7.7425,0;-9.7321,14.2425,0;-9.7321,15.2425,0;-14.9952,18.3585,0;-14.3122,18.5415,0;-7.2321,9.7425,0;-1,2.5104,0;-7.366,12.2425,0;-4.366,6.8764,0;-7.2321,14.7425,0;-6.866,6.7425,0;-1.366,5.5104,0;-8.5981,17.7425,0;-11.5981,18.1085,0;-12.5801,17.5415,0;-8.866,7.7425,0;-7.5981,16.7425,0;-2.366,6.5104,0;-2,2.5104,0;-2,3.5104,0;-8.1651,8.4925,0;-6.433,10.9925,0;-3.116,6.8094,0;-8.1651,13.4925,0;-5.616,7.6755,0;-2.299,4.2604,0;-9.0311,15.9925,0;-9.8481,18.5415,0;-11.9641,16.1085,0;-1.6056,11.8094,0;-10.6651,23.3689,0;-2.5,3.0104,0;
DuplicatesCHEMBL5188229_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188229_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188229_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188229_p7.sdf