CompChem-Database: details for selected entry

CHEMBL109699_p7 (10439)

FormulaC42H66N6O8
MW783.02
InChIKeyYYSVJBQFZVALJK-UWTDMQHDNA-P
Entry_Date2023-09-01
Net_Charge2
Number_Atoms122
Number_Heavy_Atoms56
Number_Rings4
Number_Bonds125
Rotat_Bonds27
Unbranched_Chain2
Chiral_Centers6
ONatoms14
HB_Donor8
HB_Acceptor6
OpenEye_HB_Donors8
OpenEye_HB_Acceptors8
Lipinski_HB_Donors8
Lipinski_HB_Acceptors14
Lipinski_Violations3
XLogP30
XLogP1
logP2.7572
PSA184.2
MR223.118
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-28.33071
PM7_Total_Energy_ev-9517.25921
PM7_Electronic_Energy_ev-117989.62311
PM7_Dipole_Debye28.33277
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-12.416
PM7_LUMO_Energy_ev-5.001
PM7_COSMO_Area_square_ang770.88
PM7_COSMO_Volue_cubic_ang1012.57
PM7_Electron_Affinity_ev5.001
PM7_Ionization_Energy_ev12.416
PM7_Energy_Gap_ev7.415
PM7_Global_Hardness_ev3.7075
PM7_Global_Softness_ev0.26972353337828725
PM7_Chemical_Potential_ev-8.7085
PM7_Electronigativity_ev8.7085
PM7_Back_Donation_Energy_ev-0.926875
PM7_Electrophilicity_ev10.22764291975725
OPENEYE_Name(2~{R})-~{N}-[(1~{S},2~{S},3~{R},4~{S})-1-benzyl-2,3-dihydroxy-4-[[(2~{S})-3-methyl-2-(3-morpholin-4-ium-4-ylpropanoylamino)butanoyl]amino]-5-phenyl-pentyl]-3-methyl-2-(3-morpholin-4-ium-4-ylpropanoylamino)butanamide
SMILESc1ccc(cc1)CC(C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)CC[NH+]3CCOCC3)O)O)NC(=O)C(C(C)C)NC(=O)CC[NH+]4CCOCC4
Canonical_SMILESO[C@H]([C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)CC[NH+]1CCOCC1)O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)NC(=O)CC[NH+]1CCOCC1
InChI1/C42H64N6O8/c1-29(2)37(45-35(49)15-17-47-19-23-55-24-20-47)41(53)43-33(27-31-11-7-5-8-12-31)39(51)40(52)34(28-32-13-9-6-10-14-32)44-42(54)38(30(3)4)46-36(50)16-18-48-21-25-56-26-22-48/h5-14,29-30,33-34,37-40,51-52H,15-28H2,1-4H3,(H,43,53)(H,44,54)(H,45,49)(H,46,50)/p+2/fC42H66N6O8/h43-48H/q+2
InChI_3D1S/C42H64N6O8/c1-29(2)37(45-35(49)15-17-47-19-23-55-24-20-47)41(53)43-33(27-31-11-7-5-8-12-31)39(51)40(52)34(28-32-13-9-6-10-14-32)44-42(54)38(30(3)4)46-36(50)16-18-48-21-25-56-26-22-48/h5-14,29-30,33-34,37-40,51-52H,15-28H2,1-4H3,(H,43,53)(H,44,54)(H,45,49)(H,46,50)/p+2/t33-,34-,37-,38+,39+,40-/m0/s1
AuxInfo1/1/N:25,26,27,28,1,2,3,4,5,6,7,8,9,10,31,32,33,34,17,18,19,20,21,22,23,24,29,30,37,38,11,12,39,40,13,14,35,36,41,42,15,16,47,48,45,46,43,44,49,50,55,56,51,52,53,54/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20,21,22)(23,24,25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)/gE:(1,2)(3,4)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;s17;s18;s19;s20;;;;;s11;s12;s13;s14;s31;s32;s15;s16;s25s26s35;s27s28s36;s29;s30;s39;s40s41;s17s18s33;s19s20s34;s13s35;s14s36;s15s39;s16s40;d13;d14;d15;d16;s21s22;s23s24;s41;s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s41;s42;s45;s46;s47;s48;s55;s56;s43;s44;/rC:4.7885,-10.4222,0;-2.6612,-6.1991,0;3.804,-10.5978,0;5.1342,-9.4838,0;-1.6767,-6.0235,0;-3.0069,-7.1375,0;3.1586,-9.8271,0;4.4888,-8.7132,0;-1.0313,-6.7942,0;-2.3615,-7.9081,0;3.4978,-8.8809,0;-1.3704,-7.7404,0;3.2752,-3.3725,0;-1.1479,-13.2488,0;2.8076,-5.7206,0;-.6803,-10.9008,0;;1.735,0,0;1.5973,-17.0652,0;1.9019,-15.3571,0;0,1.0052,0;1.735,1.0052,0;2.5869,-17.2417,0;2.8915,-15.5336,0;4.983,-5.2031,0;5.1076,-3.7944,0;-2.8557,-11.4182,0;-2.9803,-12.8269,0;2.8557,-8.1143,0;-.7284,-8.5071,0;2.6331,-2.6058,0;-.5058,-14.0155,0;1.9911,-1.8392,0;.1362,-14.7822,0;3.5743,-5.0785,0;-1.447,-11.5428,0;4.341,-4.4365,0;-2.2136,-12.1848,0;2.2137,-7.3476,0;-.0863,-9.2737,0;1.447,-7.9896,0;.6803,-8.6317,0;.8675,-.4975,0;1.2598,-16.1238,0;2.9322,-4.3119,0;-.8049,-12.3095,0;2.9803,-6.7055,0;-.853,-9.9158,0;4.2602,-3.1998,0;-2.1328,-13.4215,0;1.8683,-5.3776,0;.2591,-11.2437,0;.8675,1.5129,0;3.239,-16.4768,0;.8049,-7.223,0;1.3224,-9.3984,0;5.1095,-10.8056,0;-2.9822,-5.8158,0;3.6332,-11.0677,0;5.6268,-9.3982,0;-1.5059,-5.5536,0;-3.4995,-7.2231,0;2.6664,-9.9149,0;4.6617,-8.244,0;-.5391,-6.7064,0;-2.5343,-8.3773,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;1.1046,-17.1501,0;1.5959,-17.5652,0;2.0734,-14.8875,0;1.4689,-15.1071,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;2.414,-17.7108,0;3.0184,-17.4942,0;3.3837,-15.4458,0;2.8915,-15.0336,0;5.3663,-4.8821,0;4.5997,-5.5242,0;5.304,-5.5865,0;5.4286,-4.1778,0;4.7866,-3.4111,0;5.491,-3.4734,0;-2.4724,-11.0972,0;-3.239,-11.7392,0;-3.1767,-11.0348,0;-3.3013,-12.4436,0;-2.6593,-13.2102,0;-3.3636,-13.1479,0;2.4724,-8.4353,0;3.239,-7.7932,0;-.3451,-8.186,0;-1.1117,-8.8281,0;2.2498,-2.9269,0;3.0165,-2.2848,0;-.8891,-14.3365,0;-.1225,-13.6945,0;1.6077,-2.1602,0;2.3744,-1.5181,0;-.2471,-15.1032,0;.5196,-14.4611,0;3.8953,-5.4619,0;-1.768,-11.1595,0;4.0199,-4.0531,0;-1.8926,-12.5682,0;1.8926,-6.9643,0;.2347,-9.6571,0;1.768,-8.373,0;.3593,-8.2484,0;2.4398,-4.3982,0;-.3124,-12.2231,0;3.45,-6.877,0;-1.3227,-9.7443,0;.9764,-6.7533,0;1.1509,-9.868,0;.5465,-.8808,0;.8261,-16.3726,0;
DuplicatesCHEMBL109699_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109699_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109699_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109699_p7.sdf