CompChem-Database: details for selected entry

CHEMBL5193163_p7 (2535631)

FormulaC63H92N12O15S
MW1289.55
InChIKeyDHAHSVYJGOKTKI-PVNSFLOWNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms184
Number_Heavy_Atoms91
Number_Rings3
Number_Bonds186
Rotat_Bonds51
Unbranched_Chain4
Chiral_Centers11
ONatoms27
HB_Donor15
HB_Acceptor15
OpenEye_HB_Donors18
OpenEye_HB_Acceptors13
Lipinski_HB_Donors14
Lipinski_HB_Acceptors27
Lipinski_Violations3
XLogP30
XLogP1.14
logP4.4009
PSA478.78
MR342.094
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-705.72928
PM7_Total_Energy_ev-15826.97741
PM7_Electronic_Energy_ev-256066.42194
PM7_Dipole_Debye12.67128
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.075
PM7_LUMO_Energy_ev-0.573
PM7_COSMO_Area_square_ang1065.27
PM7_COSMO_Volue_cubic_ang1602.93
PM7_Electron_Affinity_ev0.573
PM7_Ionization_Energy_ev8.075
PM7_Energy_Gap_ev7.502
PM7_Global_Hardness_ev3.751
PM7_Global_Softness_ev0.26659557451346305
PM7_Chemical_Potential_ev-4.324
PM7_Electronigativity_ev4.324
PM7_Back_Donation_Energy_ev-0.93775
PM7_Electrophilicity_ev2.4922655291922156
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-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)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)[NH3+]
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)[NH3+])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/h64,67-75H,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)/p+1/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:m/E:m/rA:183cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNNNNNNOOOOOOOOOOOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s66;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;8.1325,18.74,0;9.8675,18.74,0;7.2654,10.4939,0;7.2654,8.7589,0;8.1325,19.7451,0;9.8675,19.7451,0;8.2706,10.4939,0;8.2706,8.7589,0;0,2.0104,0;9,18.2425,0;6.7679,9.6264,0;9,20.2528,0;8.7783,9.6264,0;1.2679,9.7604,0;12.5,18.3585,0;1,4.7604,0;11,16.4925,0;5.7679,11.6264,0;4.2679,9.7604,0;2.634,6.3944,0;7.634,13.1264,0;4.134,8.2604,0;9.134,14.9925,0;2.5,4.8944,0;.634,7.3944,0;2.5,.8944,0;14.5,16.3585,0;15.5,17.3585,0;5.134,5.2604,0;4.134,4.2604,0;10.134,12.9925,0;9.134,11.9925,0;3.5,2.8944,0;6.634,17.1264,0;0,3.7604,0;9,16.4925,0;5.7679,9.6264,0;2.2679,9.7604,0;.634,6.3944,0;2.5,1.8944,0;6.634,14.1264,0;13.5,17.3585,0;4.134,6.2604,0;6.634,15.1264,0;12.5,17.3585,0;0,4.7604,0;10,16.4925,0;5.7679,10.6264,0;3.2679,9.7604,0;1.634,6.3944,0;6.634,13.1264,0;4.134,7.2604,0;9.134,13.9925,0;2.5,3.8944,0;14.5,17.3585,0;4.134,5.2604,0;9.134,12.9925,0;2.5,2.8944,0;.7679,10.6264,0;11.634,18.8585,0;-1,4.7604,0;11.5,17.3585,0;4.7679,10.6264,0;10,15.4925,0;3.2679,8.7604,0;1.634,5.3944,0;6.634,12.1264,0;3.134,7.2604,0;1.5,3.8944,0;8.134,13.9925,0;.7679,8.8944,0;13.366,18.8585,0;1.5,5.6264,0;11.5,15.6264,0;4.9019,12.1264,0;4.7679,8.8944,0;3.134,5.5284,0;8.134,12.2604,0;5,8.7604,0;8.2679,15.4925,0;3.366,5.3944,0;1.5,7.8944,0;9,21.2528,0;9.7783,9.6264,0;-.2321,7.8944,0;6.634,16.1264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.6999,18.4893,0;10.3001,18.4893,0;7.0148,10.9266,0;7.0148,8.3263,0;7.6988,19.9939,0;10.3012,19.9939,0;8.5194,10.9277,0;8.5194,8.3252,0;3,.8944,0;2.5,.3944,0;2,.8944,0;15,16.3585,0;14,16.3585,0;14.5,15.8585,0;15.5,17.8585,0;15.5,16.8585,0;16,17.3585,0;5.134,5.7604,0;5.134,4.7604,0;5.634,5.2604,0;4.634,4.2604,0;3.634,4.2604,0;4.134,3.7604,0;10.134,13.4925,0;10.134,12.4925,0;10.634,12.9925,0;9.634,11.9925,0;8.634,11.9925,0;9.134,11.4925,0;3.5,3.3944,0;3.5,2.3944,0;4,2.8944,0;7.134,17.1264,0;6.134,17.1264,0;6.634,17.6264,0;.5,3.7604,0;-.5,3.7604,0;9,15.9925,0;8.5,16.4925,0;5.2679,9.6264,0;5.7679,9.1264,0;2.2679,10.2604,0;2.2679,9.2604,0;.634,5.8944,0;.134,6.3944,0;2,1.8944,0;3,1.8944,0;7.134,14.1264,0;6.134,14.1264,0;13.5,17.8585,0;13.5,16.8585,0;4.634,6.2604,0;3.634,6.2604,0;7.134,15.1264,0;6.134,15.1264,0;12.5,16.8585,0;0,5.2604,0;10,16.9925,0;6.2679,10.6264,0;3.2679,10.2604,0;1.634,6.8944,0;6.134,13.1264,0;4.634,7.2604,0;9.634,13.9925,0;3,3.8944,0;14.5,17.8585,0;3.634,5.2604,0;8.634,12.9925,0;2,2.8944,0;1.0179,11.0594,0;.2679,10.6264,0;11.201,18.6085,0;11.634,19.3585,0;-1,4.2604,0;-1,5.2604,0;11.25,17.7915,0;4.5179,11.0594,0;10.433,15.2425,0;2.8349,8.5104,0;1.201,5.1444,0;7.067,11.8764,0;2.884,7.6934,0;1.25,3.4614,0;7.884,14.4255,0;8.567,21.5028,0;10.0283,10.0594,0;-1.5,4.7604,0;
DuplicatesCHEMBL5193163_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193163_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193163_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193163_p7.sdf