CompChem-Database: details for selected entry

CHEMBL5193163_p0 (2535630)

FormulaC63H92N12O15S
MW1289.55
InChIKeyDHAHSVYJGOKTKI-XPYLHRFWNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms183
Number_Heavy_Atoms91
Number_Rings3
Number_Bonds185
Rotat_Bonds51
Unbranched_Chain4
Chiral_Centers11
ONatoms27
HB_Donor15
HB_Acceptor15
OpenEye_HB_Donors18
OpenEye_HB_Acceptors13
Lipinski_HB_Donors15
Lipinski_HB_Acceptors27
Lipinski_Violations3
XLogP30
XLogP0.43
logP5.818
PSA477.16
MR340.836
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-724.8458
PM7_Total_Energy_ev-15827.90524
PM7_Electronic_Energy_ev-262162.01573
PM7_Dipole_Debye15.76272
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.617
PM7_LUMO_Energy_ev-0.127
PM7_COSMO_Area_square_ang1049.76
PM7_COSMO_Volue_cubic_ang1572.08
PM7_Electron_Affinity_ev0.127
PM7_Ionization_Energy_ev8.617
PM7_Energy_Gap_ev8.49
PM7_Global_Hardness_ev4.245
PM7_Global_Softness_ev0.23557126030624265
PM7_Chemical_Potential_ev-4.372
PM7_Electronigativity_ev4.372
PM7_Back_Donation_Energy_ev-1.06125
PM7_Electrophilicity_ev2.2513997644287396
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-carbamoyl-3-methyl-butyl]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]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)N)CC(C)C)Cc2ccc(cc2)O)C(C)C)CCSC)Cc3ccc(cc3)O)CC(=O)N)CC(C)C)CC(=O)O)C(C)CC)N
Canonical_SMILESCSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(C)C)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)N)CC(=O)O)CC(C)C)CC(=O)N)Cc1ccc(cc1)O
InChI1/C63H92N12O15S/c1-10-36(8)53(75-55(82)42(64)28-37-14-12-11-13-15-37)63(90)73-49(32-51(79)80)61(88)69-45(27-34(4)5)57(84)71-48(31-50(65)78)60(87)70-46(29-38-16-20-40(76)21-17-38)58(85)67-43(24-25-91-9)56(83)74-52(35(6)7)62(89)72-47(30-39-18-22-41(77)23-19-39)59(86)68-44(54(66)81)26-33(2)3/h11-23,33-36,42-49,52-53,76-77H,10,24-32,64H2,1-9H3,(H2,65,78)(H2,66,81)(H,67,85)(H,68,86)(H,69,88)(H,70,87)(H,71,84)(H,72,89)(H,73,90)(H,74,83)(H,75,82)(H,79,80)/f/h67-75,79H,65-66H2
InChI_3D1S/C63H92N12O15S/c1-10-36(8)53(75-55(82)42(64)28-37-14-12-11-13-15-37)63(90)73-49(32-51(79)80)61(88)69-45(27-34(4)5)57(84)71-48(31-50(65)78)60(87)70-46(29-38-16-20-40(76)21-17-38)58(85)67-43(24-25-91-9)56(83)74-52(35(6)7)62(89)72-47(30-39-18-22-41(77)23-19-39)59(86)68-44(54(66)81)26-33(2)3/h11-23,33-36,42-49,52-53,76-77H,10,24-32,64H2,1-9H3,(H2,65,78)(H2,66,81)(H,67,85)(H,68,86)(H,69,88)(H,70,87)(H,71,84)(H,72,89)(H,73,90)(H,74,83)(H,75,82)(H,79,80)/t36-,42-,43-,44-,45-,46-,47-,48-,49-,52-,53-/m0/s1
AuxInfo1/1/N:31,32,33,34,35,36,37,38,39,45,1,2,3,4,5,8,9,6,7,12,13,10,11,46,49,47,48,40,42,41,43,44,60,61,62,63,14,16,15,18,17,51,56,50,57,53,52,54,55,19,30,58,59,20,21,26,27,23,22,24,25,28,29,66,64,65,72,67,73,68,70,69,71,75,74,89,88,76,87,90,77,78,83,84,80,79,81,82,85,86,91/E:(2,3)(4,5)(6,7)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(79,80)/F:31,32,33,34,35,36,37,38,39,45,1,2,3,4,5,8,9,6,7,12,13,10,11,46,49,47,48,40,42,41,43,44,60,61,62,63,14,16,15,18,17,51,56,50,57,53,52,54,55,19,30,58,59,20,21,26,27,23,22,24,25,28,29,66,64,65,72,67,73,68,70,69,71,75,74,89,88,76,90,87,77,78,83,84,80,79,81,82,85,86,91/E:(2,3)(4,5)(6,7)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/rA:183cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;;;;;;;;;;;;;;;;;;s14;s15;s16;s19;s30;s31;;;;s46;s20s47;s21s40;s22s41;s23s42;s24s43;s25s44;s26s46;s27s48;s28;s29;s32s33s47;s34s35s48;s36s37s58;s38s45s59;s19;s20;s51;s22s50;s24s53;s28s52;s27s54;s29s55;s23s56;s25s57;s21s59;s26s58;d19;d20;d21;d22;d23;d24;d25;d26;d27;d28;d29;d30;s17;s18;s30;s39s49;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;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s64;s65;s65;s66;s66;s67;s68;s69;s70;s71;s72;s73;s74;s75;s88;s89;s90;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;9.8675,16.2579,0;8.1325,16.2579,0;9.7475,8.0119,0;9.7475,6.2769,0;9.8675,17.2631,0;8.1325,17.2631,0;10.7527,8.0119,0;10.7527,6.2769,0;0,2.0104,0;9,15.7604,0;9.25,7.1444,0;9,17.7708,0;11.2604,7.1444,0;5,7.0104,0;12.5,15.8764,0;0,5.0104,0;11,14.0104,0;7.5,9.1444,0;6,9.0104,0;1,9.0104,0;7.634,10.6444,0;3.5,8.1444,0;9.134,12.5104,0;.866,7.5104,0;0,11.0104,0;-2.134,6.5104,0;14.5,13.8764,0;15.5,14.8764,0;3.5,10.1444,0;2.5,11.1444,0;10.134,10.5104,0;9.134,9.5104,0;-.134,5.5104,0;5.634,13.6444,0;0,3.0104,0;9,14.0104,0;7.5,7.1444,0;5,8.0104,0;0,10.0104,0;-1.134,6.5104,0;5.634,10.6444,0;13.5,14.8764,0;2.5,9.1444,0;5.634,11.6444,0;12.5,14.8764,0;0,4.0104,0;10,14.0104,0;7.5,8.1444,0;5,9.0104,0;0,9.0104,0;6.634,10.6444,0;2.5,8.1444,0;9.134,11.5104,0;.866,6.5104,0;14.5,14.8764,0;2.5,10.1444,0;9.134,10.5104,0;-.134,6.5104,0;5.866,6.5104,0;11.634,16.3764,0;-1,4.0104,0;11.5,14.8764,0;6.5,8.1444,0;10,13.0104,0;4,9.0104,0;0,8.0104,0;6.634,9.6444,0;1.5,8.1444,0;.866,5.5104,0;8.134,11.5104,0;4.134,6.5104,0;13.366,16.3764,0;-.866,5.5104,0;11.5,13.1444,0;8.366,9.6444,0;6.5,9.8764,0;1.5,9.8764,0;8.134,9.7783,0;4,7.2783,0;8.2679,13.0104,0;1.7321,8.0104,0;-.866,11.5104,0;9,18.7708,0;12.2604,7.1444,0;.866,11.5104,0;5.634,12.6444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;10.3001,16.0073,0;7.6999,16.0073,0;9.4969,8.4445,0;9.4969,5.8442,0;10.3012,17.5118,0;7.6988,17.5118,0;11.0014,8.4456,0;11.0014,5.8431,0;-2.134,7.0104,0;-2.134,6.0104,0;-2.634,6.5104,0;15,13.8764,0;14,13.8764,0;14.5,13.3764,0;15.5,15.3764,0;15.5,14.3764,0;16,14.8764,0;3.5,9.6444,0;3.5,10.6444,0;4,10.1444,0;3,11.1444,0;2,11.1444,0;2.5,11.6444,0;10.134,11.0104,0;10.134,10.0104,0;10.634,10.5104,0;9.634,9.5104,0;8.634,9.5104,0;9.134,9.0104,0;.366,5.5104,0;-.634,5.5104,0;-.134,5.0104,0;5.134,13.6444,0;6.134,13.6444,0;5.634,14.1444,0;-.5,3.0104,0;.5,3.0104,0;9,13.5104,0;8.5,14.0104,0;7,7.1444,0;7.5,6.6444,0;5.5,8.0104,0;4.5,8.0104,0;.5,10.0104,0;-.5,10.0104,0;-1.134,6.0104,0;-1.134,7.0104,0;5.634,10.1444,0;5.134,10.6444,0;13.5,15.3764,0;13.5,14.3764,0;2,9.1444,0;3,9.1444,0;5.134,11.6444,0;6.134,11.6444,0;12.5,14.3764,0;.5,4.0104,0;10,14.5104,0;8,8.1444,0;5,9.5104,0;-.5,9.0104,0;6.634,11.1444,0;2.5,7.6444,0;9.634,11.5104,0;1.366,6.5104,0;14.5,15.3764,0;2,10.1444,0;8.634,10.5104,0;-.134,7.0104,0;6.299,6.7604,0;5.866,6.0104,0;11.201,16.1264,0;11.634,16.8764,0;-1.25,3.5774,0;-1.25,4.4434,0;11.25,15.3094,0;6.25,7.7114,0;10.433,12.7604,0;3.75,9.4434,0;-.433,7.7604,0;6.201,9.3944,0;1.25,7.7114,0;1.299,5.2604,0;7.884,11.9434,0;9.433,19.0208,0;12.5104,7.5774,0;.866,12.0104,0;
DuplicatesCHEMBL5193163_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193163_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193163_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193163_p0.sdf