CompChem-Database: details for selected entry

CHEMBL5187888_p0 (2529828)

FormulaC60H85N11O16S
MW1248.46
InChIKeyGUVFWVIDAKLTCO-HMODBSINNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms173
Number_Heavy_Atoms88
Number_Rings3
Number_Bonds175
Rotat_Bonds50
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-0.56
logP4.6908
PSA471.37
MR325.28
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-732.29672
PM7_Total_Energy_ev-15473.42714
PM7_Electronic_Energy_ev-228251.64774
PM7_Dipole_Debye5.07054
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.645
PM7_LUMO_Energy_ev-0.054
PM7_COSMO_Area_square_ang1084.97
PM7_COSMO_Volue_cubic_ang1591.45
PM7_Electron_Affinity_ev0.054
PM7_Ionization_Energy_ev8.645
PM7_Energy_Gap_ev8.591
PM7_Global_Hardness_ev4.2955
PM7_Global_Softness_ev0.23280176929344662
PM7_Chemical_Potential_ev-4.3495
PM7_Electronigativity_ev4.3495
PM7_Back_Donation_Energy_ev-1.073875
PM7_Electrophilicity_ev2.2020894249796297
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-carboxy-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-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)C)Cc3ccc(cc3)O)CC(=O)N)CC(C)C)CC(=O)O)C(C)CC)N
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)N)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)/f/h63-71,75,86H,62H2
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)/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:31,33,34,35,36,37,32,38,44,1,2,3,4,5,6,7,8,9,10,11,12,13,45,47,46,39,40,41,42,43,58,59,60,48,14,15,16,17,18,49,57,53,50,56,51,52,19,29,55,54,20,21,22,25,28,23,24,27,26,30,62,61,63,71,67,64,65,70,66,68,69,84,85,72,86,82,73,74,75,78,81,76,77,80,79,87,83,88/E:(2,3)(4,5)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:173cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s86;s87;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-10.7475,9.0119,0;-10.7475,7.2769,0;-5.5029,14.6085,0;-4.6354,13.1059,0;-11.7527,9.0119,0;-11.7527,7.2769,0;-4.6324,15.1111,0;-3.7649,13.6085,0;0,2.0104,0;-10.25,8.1444,0;-5.5,13.6085,0;-12.2604,8.1444,0;-3.7589,14.6137,0;-9.366,4.6444,0;-7.366,9.3764,0;0,5.0104,0;-6.5,8.1444,0;-8.366,6.6444,0;-4.366,5.6444,0;-6.866,6.5104,0;-1.866,6.5104,0;-7.2321,10.8764,0;-8.0981,12.1085,0;-3.366,7.6444,0;-9.9641,13.6085,0;-.866,9.5104,0;-5.634,10.3764,0;-4.866,4.5104,0;-5.866,3.5104,0;-9.2321,11.8764,0;-10.2321,10.8764,0;.134,7.5104,0;-8.9641,17.6085,0;0,3.0104,0;-8.5,8.1444,0;-6.366,13.1085,0;-8.366,4.6444,0;-3.366,6.6444,0;-.866,8.5104,0;-8.9641,14.6085,0;-5.866,5.5104,0;-8.9641,15.6085,0;-6.5,9.8764,0;0,4.0104,0;-7.5,8.1444,0;-8.366,5.6444,0;-3.366,5.6444,0;-5.866,6.5104,0;-.866,6.5104,0;-8.2321,10.8764,0;-7.2321,12.6085,0;-8.9641,13.6085,0;-5.866,4.5104,0;-9.2321,10.8764,0;-.866,7.5104,0;-9.866,3.7783,0;1,4.0104,0;-6,9.0104,0;-7.5,7.1444,0;-7.366,5.6444,0;-2.366,5.6444,0;-4.866,6.5104,0;-8.2321,9.8764,0;-.866,5.5104,0;-6.7321,11.7424,0;-8.9641,12.6085,0;-9.866,5.5104,0;-7.366,8.3764,0;.866,5.5104,0;-6,7.2783,0;-9.2321,7.1444,0;-4.866,4.7783,0;-7.366,7.3764,0;-2.366,7.3764,0;-6.7321,10.0104,0;-8.0981,11.1085,0;-4.2321,8.1444,0;-10.4641,14.4745,0;-13.2604,8.1444,0;-2.8929,15.1137,0;-2.5,8.1444,0;-10.4641,12.7424,0;-8.9641,16.6085,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-10.4969,9.4445,0;-10.4969,6.8442,0;-5.9363,14.8579,0;-4.6361,12.6059,0;-12.0014,9.4456,0;-12.0014,6.8431,0;-4.6339,15.6111,0;-3.3326,13.3573,0;-1.366,9.5104,0;-.366,9.5104,0;-.866,10.0104,0;-5.384,9.9434,0;-5.884,10.8094,0;-5.201,10.6264,0;-4.866,5.0104,0;-4.866,4.0104,0;-4.366,4.5104,0;-5.366,3.5104,0;-5.866,3.0104,0;-6.366,3.5104,0;-8.7321,11.8764,0;-9.7321,11.8764,0;-9.2321,12.3764,0;-10.2321,11.3764,0;-10.2321,10.3764,0;-10.7321,10.8764,0;.134,7.0104,0;.134,8.0104,0;.634,7.5104,0;-9.4641,17.6085,0;-8.4641,17.6085,0;-8.9641,18.1085,0;.5,3.0104,0;-.5,3.0104,0;-8.5,7.6444,0;-8.5,8.6444,0;-6.616,13.5415,0;-6.116,12.6755,0;-7.866,4.6444,0;-8.366,4.1444,0;-2.866,6.6444,0;-3.866,6.6444,0;-1.366,8.5104,0;-.366,8.5104,0;-8.4641,14.6085,0;-9.4641,14.6085,0;-5.366,5.5104,0;-6.366,5.5104,0;-9.4641,15.6085,0;-8.4641,15.6085,0;-6.75,10.3094,0;-.5,4.0104,0;-7.5,8.6444,0;-8.866,5.6444,0;-3.366,5.1444,0;-5.866,7.0104,0;-.366,6.5104,0;-8.2321,11.3764,0;-7.4821,13.0415,0;-8.4641,13.6085,0;-6.366,4.5104,0;-9.2321,10.3764,0;-1.366,7.5104,0;-10.366,3.7783,0;-9.616,3.3453,0;1.25,3.5774,0;1.25,4.4434,0;-5.5,9.0104,0;-7.067,6.8944,0;-7.116,5.2114,0;-2.116,5.2114,0;-4.616,6.9434,0;-8.6651,9.6264,0;-1.299,5.2604,0;-6.2321,11.7424,0;-9.3971,12.3585,0;-13.5104,8.5774,0;-2.8929,15.6137,0;-2.5,8.6444,0;-10.9641,12.7424,0;
DuplicatesCHEMBL5187888_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187888_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187888_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187888_p0.sdf