CompChem-Database: details for selected entry

CHEMBL5187888_p7 (2529829)

FormulaC60H84N11O16S
MW1247.45
InChIKeyGUVFWVIDAKLTCO-FJMFTORENA-M
Entry_Date2023-09-01
Net_Charge-1
Number_Atoms174
Number_Heavy_Atoms88
Number_Rings3
Number_Bonds176
Rotat_Bonds50
Unbranched_Chain4
Chiral_Centers11
ONatoms27
HB_Donor15
HB_Acceptor16
OpenEye_HB_Donors16
OpenEye_HB_Acceptors14
Lipinski_HB_Donors13
Lipinski_HB_Acceptors27
Lipinski_Violations3
XLogP30
XLogP0.87
logP3.2737
PSA472.99
MR326.537
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-768.4721
PM7_Total_Energy_ev-15461.30884
PM7_Electronic_Energy_ev-245933.9447
PM7_Dipole_Debye37.19203
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-5.755
PM7_LUMO_Energy_ev0.48
PM7_COSMO_Area_square_ang1054.56
PM7_COSMO_Volue_cubic_ang1582.4
PM7_Electron_Affinity_ev-0.48
PM7_Ionization_Energy_ev5.755
PM7_Energy_Gap_ev6.235
PM7_Global_Hardness_ev3.1175
PM7_Global_Softness_ev0.32076984763432237
PM7_Chemical_Potential_ev-2.6375
PM7_Electronigativity_ev2.6375
PM7_Back_Donation_Energy_ev-0.779375
PM7_Electrophilicity_ev1.115702686447474
OPENEYE_Name(3~{S})-4-[[(1~{S})-1-[[(1~{S})-3-amino-1-[[(1~{S})-2-[[(1~{S})-2-[[(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]amino]-1-methyl-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]-3-methyl-butyl]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)C)Cc3ccc(cc3)O)CC(=O)N)CC(C)C)CC(=O)[O-])C(C)CC)[NH3+]
Canonical_SMILESCSCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](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)CC(=O)N)Cc1ccc(cc1)O)C)Cc1ccc(cc1)O
InChI1/C60H85N11O16S/c1-9-33(6)50(71-52(78)40(61)26-35-13-11-10-12-14-35)59(85)69-46(30-48(75)76)57(83)65-42(25-31(2)3)54(80)67-45(29-47(62)74)56(82)66-43(27-36-15-19-38(72)20-16-36)53(79)63-34(7)51(77)70-49(32(4)5)58(84)68-44(28-37-17-21-39(73)22-18-37)55(81)64-41(60(86)87)23-24-88-8/h10-22,31-34,40-46,49-50,72-73H,9,23-30,61H2,1-8H3,(H2,62,74)(H,63,79)(H,64,81)(H,65,83)(H,66,82)(H,67,80)(H,68,84)(H,69,85)(H,70,77)(H,71,78)(H,75,76)(H,86,87)/p-1/fC60H84N11O16S/h61,63-71H,62H2/q-1
InChI_3D1S/C60H85N11O16S/c1-9-33(6)50(71-52(78)40(61)26-35-13-11-10-12-14-35)59(85)69-46(30-48(75)76)57(83)65-42(25-31(2)3)54(80)67-45(29-47(62)74)56(82)66-43(27-36-15-19-38(72)20-16-36)53(79)63-34(7)51(77)70-49(32(4)5)58(84)68-44(28-37-17-21-39(73)22-18-37)55(81)64-41(60(86)87)23-24-88-8/h10-22,31-34,40-46,49-50,72-73H,9,23-30,61H2,1-8H3,(H2,62,74)(H,63,79)(H,64,81)(H,65,83)(H,66,82)(H,67,80)(H,68,84)(H,69,85)(H,70,77)(H,71,78)(H,75,76)(H,86,87)/p+1/t33-,34-,40-,41-,42-,43-,44-,45-,46-,49-,50-/m0/s1
AuxInfo1/1/N:31,33,34,35,36,37,32,38,44,1,2,3,4,5,6,7,8,9,10,11,12,13,45,47,46,39,40,41,42,43,58,59,60,48,14,15,16,17,18,49,57,53,50,56,51,52,19,29,55,54,20,21,22,25,28,23,24,27,26,30,62,61,63,71,67,64,65,70,66,68,69,84,85,72,82,86,73,74,75,78,81,76,77,80,79,83,87,88/E:(2,3)(4,5)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(75,76)(86,87)/F:m/E:m/rA:172cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNNNNOOOOOOOOOOOOOOO-O-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;;;;;;;;;;;;;;;;;s14;s15;s16;s19;s29;s31;;;s45;s20s32;s21s39;s22s40;s23s42;s24s43;s25s46;s26;s27;s28s41;s30s45;s33s34s46;s35s36s55;s37s44s54;s19;s49;s22s48;s23s50;s25s51;s26s52;s24s53;s20s55;s21s54;s27s56;s28s57;d19;d20;d21;d22;d23;d24;d25;d26;d27;d28;d29;d30;s17;s18;s29;s30;s38s47;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;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;s61;s61;s62;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;s84;s85;s62;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.9705,11.6405,0;-8.4731,10.773,0;-4,15.4895,0;-2.4975,16.357,0;-7.4731,12.5111,0;-8.9757,11.6436,0;-4.5026,16.3601,0;-3.0001,17.2276,0;0,2.0104,0;-7.4731,10.7759,0;-3,15.4924,0;-8.4783,12.517,0;-4.0052,17.2335,0;-8.732,8.0284,0;-3.5,10.8944,0;-1,4.7604,0;-4.866,10.2604,0;-5.7321,8.0283,0;-4.366,6.3944,0;-5.866,6.5283,0;-2.5,4.8944,0;-2.866,12.2604,0;-1.5,12.8944,0;-2.366,7.3944,0;.5,14.6264,0;-2.5,.8944,0;-4.5,12.6264,0;-6.866,3.5283,0;-5.866,2.5283,0;-1.634,10.3944,0;-.2679,10.7604,0;-3.5,2.8944,0;3.4641,11.7604,0;0,3.7604,0;-6.5981,9.2604,0;-2.5,14.6264,0;-7.7321,8.0284,0;-2.366,6.3944,0;-2.5,1.8944,0;.866,13.2604,0;-5.866,4.5283,0;1.7321,12.7604,0;-4,11.7604,0;0,4.7604,0;-5.732,9.7604,0;-6.7321,8.0283,0;-3.366,6.3944,0;-5.866,5.5283,0;-2.5,3.8944,0;-2,11.7604,0;-2,13.7604,0;0,13.7604,0;-5.866,3.5283,0;-1.134,11.2604,0;-2.5,2.8944,0;-9.2321,7.1623,0;0,5.7604,0;-4.866,11.2604,0;-5.232,8.8944,0;-6.7321,7.0283,0;-3.366,5.3944,0;-4.866,5.5283,0;-2.5,10.8944,0;-1.5,3.8944,0;-2.866,13.2604,0;-.5,12.8944,0;-9.232,8.8944,0;-4,10.0283,0;-1.5,5.6264,0;-4,9.7604,0;-5.2321,7.1623,0;-4.866,7.2604,0;-5,7.0283,0;-1.634,5.3944,0;-3.732,11.7604,0;-2,12.0283,0;-3.2321,7.8944,0;0,15.4924,0;-8.9783,13.383,0;-4.5052,18.0995,0;-1.5,7.8944,0;1.5,14.6264,0;2.5981,12.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.4705,11.6398,0;-8.7225,10.3397,0;-4.2494,15.0562,0;-1.9975,16.3563,0;-7.2219,12.9433,0;-9.4757,11.6421,0;-5.0026,16.3586,0;-2.7488,17.6598,0;-3,.8944,0;-2.5,.3944,0;-2,.8944,0;-4.067,12.8764,0;-4.933,12.3764,0;-4.75,13.0594,0;-6.866,4.0283,0;-6.866,3.0283,0;-7.366,3.5283,0;-6.366,2.5283,0;-5.366,2.5283,0;-5.866,2.0283,0;-2.067,10.6444,0;-1.201,10.1444,0;-1.884,9.9614,0;-.5179,10.3274,0;-.0179,11.1934,0;.1651,10.5104,0;-3.5,3.3944,0;-3.5,2.3944,0;-4,2.8944,0;3.7141,12.1934,0;3.2141,11.3274,0;3.8971,11.5104,0;.5,3.7604,0;-.5,3.7604,0;-6.3481,8.8274,0;-7.0311,9.0104,0;-2.067,14.8764,0;-2.933,14.3764,0;-7.7321,7.5284,0;-7.732,8.5284,0;-2.366,5.8944,0;-1.866,6.3944,0;-2,1.8944,0;-3,1.8944,0;1.116,13.6934,0;.616,12.8274,0;-6.366,4.5283,0;-5.366,4.5283,0;1.4821,12.3274,0;1.9821,13.1934,0;-3.567,12.0104,0;.5,4.7604,0;-5.982,10.1934,0;-6.7321,8.5283,0;-3.366,6.8944,0;-6.366,5.5283,0;-3,3.8944,0;-1.75,12.1934,0;-1.567,14.0104,0;-.433,14.0104,0;-5.366,3.5283,0;-.884,11.6934,0;-2,2.8944,0;-8.9821,6.7293,0;-9.7321,7.1623,0;.5,5.7604,0;-.5,5.7604,0;-5.299,11.5104,0;-4.732,8.8944,0;-7.1651,6.7783,0;-3.799,5.1444,0;-4.616,5.0953,0;-2.25,10.4614,0;-1.25,3.4614,0;-3.299,13.5104,0;-.25,12.4614,0;-8.7283,13.816,0;-5.0052,18.0995,0;0,6.2604,0;
DuplicatesCHEMBL5187888_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187888_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187888_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187888_p7.sdf