CompChem-Database: details for selected entry

CHEMBL5190507_p7 (2532744)

FormulaC56H84N11O15S2
MW1215.46
InChIKeyJOUPMTUJGGEASQ-AGYICWTHNA-M
Entry_Date2023-09-01
Net_Charge-1
Number_Atoms170
Number_Heavy_Atoms84
Number_Rings2
Number_Bonds171
Rotat_Bonds50
Unbranched_Chain4
Chiral_Centers11
ONatoms26
HB_Donor14
HB_Acceptor15
OpenEye_HB_Donors15
OpenEye_HB_Acceptors14
Lipinski_HB_Donors12
Lipinski_HB_Acceptors26
Lipinski_Violations3
XLogP30
XLogP0.95
logP3.0785
PSA478.06
MR317.232
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-745.14852
PM7_Total_Energy_ev-14851.58749
PM7_Electronic_Energy_ev-220577.59809
PM7_Dipole_Debye77.84139
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-5.557
PM7_LUMO_Energy_ev0.034
PM7_COSMO_Area_square_ang1044.58
PM7_COSMO_Volue_cubic_ang1549.75
PM7_Electron_Affinity_ev-0.034
PM7_Ionization_Energy_ev5.557
PM7_Energy_Gap_ev5.591
PM7_Global_Hardness_ev2.7955
PM7_Global_Softness_ev0.3577177606868181
PM7_Chemical_Potential_ev-2.7615
PM7_Electronigativity_ev2.7615
PM7_Back_Donation_Energy_ev-0.698875
PM7_Electrophilicity_ev1.363956760865677
OPENEYE_Name(3~{S})-4-[[(1~{S})-1-[[(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-methyl-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-methylsulfanyl-propyl]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)C)C(C)C)CCSC)Cc2ccc(cc2)O)CC(=O)N)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)C)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)CC(=O)N)Cc1ccc(cc1)O
InChI1/C56H85N11O15S2/c1-10-31(6)46(67-48(73)36(57)25-33-14-12-11-13-15-33)55(80)65-42(28-44(70)71)53(78)62-39(24-29(2)3)50(75)64-41(27-43(58)69)52(77)63-40(26-34-16-18-35(68)19-17-34)51(76)60-37(20-22-83-8)49(74)66-45(30(4)5)54(79)59-32(7)47(72)61-38(56(81)82)21-23-84-9/h11-19,29-32,36-42,45-46,68H,10,20-28,57H2,1-9H3,(H2,58,69)(H,59,79)(H,60,76)(H,61,72)(H,62,78)(H,63,77)(H,64,75)(H,65,80)(H,66,74)(H,67,73)(H,70,71)(H,81,82)/p-1/fC56H84N11O15S2/h57,59-67H,58H2/q-1
InChI_3D1S/C56H85N11O15S2/c1-10-31(6)46(67-48(73)36(57)25-33-14-12-11-13-15-33)55(80)65-42(28-44(70)71)53(78)62-39(24-29(2)3)50(75)64-41(27-43(58)69)52(77)63-40(26-34-16-18-35(68)19-17-34)51(76)60-37(20-22-83-8)49(74)66-45(30(4)5)54(79)59-32(7)47(72)61-38(56(81)82)21-23-84-9/h11-19,29-32,36-42,45-46,68H,10,20-28,57H2,1-9H3,(H2,58,69)(H,59,79)(H,60,76)(H,61,72)(H,62,78)(H,63,77)(H,64,75)(H,65,80)(H,66,74)(H,67,73)(H,70,71)(H,81,82)/p+1/t31-,32-,36-,37-,38-,39-,40-,41-,42-,45-,46-/m0/s1
AuxInfo1/1/N:25,27,28,29,30,31,26,32,33,38,1,2,3,4,5,6,7,8,9,39,40,42,43,41,34,35,36,37,54,55,56,52,10,11,12,44,48,53,49,45,46,47,13,23,51,50,22,14,18,19,15,16,17,21,20,24,58,57,66,62,67,63,59,60,61,65,64,80,68,78,81,77,69,73,74,70,71,72,76,75,79,82,83,84/E:(2,3)(4,5)(12,13)(14,15)(16,17)(18,19)(70,71)(81,82)/F:m/E:m/rA:168cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNNNNOOOOOOOOOOOOOO-O-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;;;;;;;;;;;;;;;;s10;s11;s13;s23;s25;;;;s39;s40;s14s34;s15s35;s16s36;s17s37;s18s39;s19s41;s20;s21;s22s26;s24s40;s27s28s41;s29s30s51;s31s38s50;s13;s44;s16s45;s19s46;s20s47;s15s48;s17s49;s14s50;s18s51;s21s52;s22s53;d13;d14;d15;d16;d17;d18;d19;d20;d21;d22;d23;d24;s12;s23;s24;s32s42;s33s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s57;s58;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s80;s58;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-11.3635,6.1279,0;-11.3635,4.3929,0;-12.3687,6.1279,0;-12.3687,4.3929,0;0,2.0104,0;-10.866,5.2604,0;-12.8764,5.2604,0;-7.366,3.3944,0;1,4.7604,0;-9.866,7.2604,0;-8.366,5.3944,0;-3.366,5.3944,0;-11.7321,8.7604,0;-5.866,4.5284,0;-.866,6.2604,0;-13.2321,10.6264,0;-15.0981,12.1264,0;-2.366,7.3944,0;-16.5981,13.9925,0;3.134,6.2604,0;-13.0981,12.1264,0;-3.866,2.5283,0;-4.866,1.5283,0;-14.2321,8.6264,0;-13.2321,7.6264,0;1.134,7.2604,0;-9.7321,11.7604,0;-19.5981,11.9925,0;0,3.7604,0;-9.866,5.2604,0;-7.366,4.3944,0;-2.366,6.3944,0;2.134,6.2604,0;-9.7321,8.7604,0;-16.5981,11.9925,0;-4.866,3.5283,0;-9.7321,9.7604,0;-17.5981,11.9925,0;1,3.7604,0;-9.866,6.2604,0;-7.366,5.3944,0;-2.366,5.3944,0;-10.7321,8.7604,0;-4.866,4.5283,0;.134,6.2604,0;-13.2321,9.6264,0;-14.0981,12.1264,0;-16.5981,12.9925,0;-4.866,2.5283,0;-13.2321,8.6264,0;1.134,6.2604,0;-8.2321,2.8944,0;2,3.7604,0;-8.866,6.2604,0;-6.366,5.3944,0;-1.366,5.3944,0;-10.7321,7.7604,0;-3.866,4.5283,0;.134,5.2604,0;-12.2321,9.6264,0;-14.0981,11.1264,0;-15.5981,12.9925,0;-6.5,2.8944,0;1.866,5.2604,0;-9,7.7604,0;-8.866,4.5284,0;-3.866,6.2604,0;-12.2321,7.8944,0;-6.366,3.6623,0;-1.366,7.1264,0;-12.366,11.1264,0;-15.5981,11.2604,0;-3.2321,7.8944,0;-15.7321,14.4925,0;-13.8764,5.2604,0;-1.5,7.8944,0;-17.4641,14.4925,0;-9.7321,10.7604,0;-18.5981,11.9925,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-11.1129,6.5606,0;-11.1129,3.9603,0;-12.6174,6.5616,0;-12.6174,3.9592,0;3.134,6.7604,0;3.134,5.7604,0;3.634,6.2604,0;-13.0981,11.6264,0;-13.0981,12.6264,0;-12.5981,12.1264,0;-3.866,3.0283,0;-3.866,2.0283,0;-3.366,2.5283,0;-5.366,1.5283,0;-4.366,1.5283,0;-4.866,1.0283,0;-14.2321,9.1264,0;-14.2321,8.1264,0;-14.7321,8.6264,0;-13.7321,7.6264,0;-12.7321,7.6264,0;-13.2321,7.1264,0;.634,7.2604,0;1.634,7.2604,0;1.134,7.7604,0;-9.2321,11.7604,0;-10.2321,11.7604,0;-9.7321,12.2604,0;-19.5981,11.4925,0;-19.5981,12.4925,0;-20.0981,11.9925,0;0,4.2604,0;-.5,3.7604,0;-9.366,5.2604,0;-9.866,4.7604,0;-6.866,4.3944,0;-7.866,4.3944,0;-1.866,6.3944,0;-2.866,6.3944,0;2.134,5.7604,0;2.134,6.7604,0;-9.7321,8.2604,0;-9.2321,8.7604,0;-16.0981,11.9925,0;-16.5981,11.4925,0;-5.366,3.5284,0;-4.366,3.5283,0;-9.2321,9.7604,0;-10.2321,9.7604,0;-17.5981,11.4925,0;-17.5981,12.4925,0;1,3.2604,0;-10.366,6.2604,0;-7.366,5.8944,0;-2.366,4.8944,0;-10.7321,9.2604,0;-4.866,5.0283,0;.134,6.7604,0;-13.7321,9.6264,0;-14.0981,12.6264,0;-17.0981,12.9925,0;-5.366,2.5283,0;-12.7321,8.6264,0;1.134,5.7604,0;-8.6651,3.1444,0;-8.2321,2.3944,0;2,3.2604,0;2,4.2604,0;-8.616,6.6934,0;-6.116,5.8274,0;-1.116,4.9614,0;-11.1651,7.5104,0;-3.616,4.0953,0;-.299,5.0104,0;-11.9821,10.0594,0;-14.5311,10.8764,0;-15.3481,13.4255,0;-14.1264,5.6934,0;2.5,3.7604,0;
DuplicatesCHEMBL5190507_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190507_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190507_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190507_p7.sdf