CompChem-Database: details for selected entry

CHEMBL101874_t1 (2016)

FormulaC41H64N8O9
MW813.01
InChIKeyHSIRWURLJCQVII-SNCUCUDWNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms122
Number_Heavy_Atoms58
Number_Rings2
Number_Bonds123
Rotat_Bonds30
Unbranched_Chain2
Chiral_Centers7
ONatoms17
HB_Donor7
HB_Acceptor8
OpenEye_HB_Donors7
OpenEye_HB_Acceptors8
Lipinski_HB_Donors7
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP3.36
logP4.7987
PSA238.81
MR217.865
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-422.58034
PM7_Total_Energy_ev-10051.22984
PM7_Electronic_Energy_ev-122531.82517
PM7_Dipole_Debye10.64504
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.4
PM7_LUMO_Energy_ev0.239
PM7_COSMO_Area_square_ang800.68
PM7_COSMO_Volue_cubic_ang1061.07
PM7_Electron_Affinity_ev-0.239
PM7_Ionization_Energy_ev9.4
PM7_Energy_Gap_ev9.639
PM7_Global_Hardness_ev4.8195
PM7_Global_Softness_ev0.20749040356883494
PM7_Chemical_Potential_ev-4.5805
PM7_Electronigativity_ev4.5805
PM7_Back_Donation_Energy_ev-1.204875
PM7_Electrophilicity_ev2.176676029671128
OPENEYE_Namemethyl (2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-(~{tert}-butoxycarbonylamino)-3-phenyl-propanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1~{H}-imidazol-5-yl)propanoate
SMILESc1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)OC)Cc2cnc[nH]2)C(C)CC)C(C)C)CC(C)C)C)NC(=O)OC(C)(C)C
Canonical_SMILESCC[C@@H]([C@@H](C(=O)N[C@H](C(=O)OC)Cc1[nH]cnc1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C)CC(C)C)C
InChI1/C41H64N8O9/c1-12-25(6)33(38(54)46-31(39(55)57-11)20-28-21-42-22-43-28)49-37(53)32(24(4)5)48-36(52)29(18-23(2)3)45-34(50)26(7)44-35(51)30(19-27-16-14-13-15-17-27)47-40(56)58-41(8,9)10/h13-17,21-26,29-33H,12,18-20H2,1-11H3,(H,42,43)(H,44,51)(H,45,50)(H,46,54)(H,47,56)(H,48,52)(H,49,53)/f/h43-49H
InChI_3D1S/C41H64N8O9/c1-12-25(6)33(38(54)46-31(39(55)57-11)20-28-21-42-22-43-28)49-37(53)32(24(4)5)48-36(52)29(18-23(2)3)45-34(50)26(7)44-35(51)30(19-27-16-14-13-15-17-27)47-40(56)58-41(8,9)10/h13-17,21-26,29-33H,12,18-20H2,1-11H3,(H,42,43)(H,44,51)(H,45,50)(H,46,54)(H,47,56)(H,48,52)(H,49,53)/t25-,26-,29-,30-,31-,32-,33-/m0/s1
AuxInfo1/1/N:17,19,20,21,22,23,18,24,25,26,27,30,1,2,3,4,5,31,28,29,6,7,38,39,40,32,8,9,34,33,37,35,36,10,11,12,13,14,15,16,41,43,42,44,45,48,49,46,47,50,51,52,53,54,55,56,57,58/E:(2,3)(4,5)(8,9,10)(14,15)(16,17)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;;;;;;;;;;;;;;;;;;;s8;s9;s17;;s10s18;s11s28;s12s31;s13;s14;s15s29;s19s20s31;s21s22s35;s23s30s36;s24s25s26;s7s9;s6d7;s11s32;s10s34;s12s35;s13s36;s14s37;s16s33;d10;d11;d12;d13;d14;d15;d16;s15s27;s16s41;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s42;s44;s45;s46;s47;s48;s49;/rC:1.1743,11.966,0;.507,12.7109,0;.8684,11.0139,0;-.4761,12.5015,0;-.1147,10.8045,0;;1.3131,.9519,0;-.792,11.5473,0;-.3065,.9519,0;-2.8661,7.5271,0;-2.5398,10.1526,0;-2.4227,6.0879,0;-3.0131,4.7025,0;-2.5696,3.2633,0;-3.16,1.8779,0;-3.9076,12.4174,0;-6.4819,2.4301,0;-2.0964,8.7134,0;-5.5652,6.4411,0;-6.3349,5.2547,0;-.8021,5.0363,0;-.1596,3.7765,0;-4.734,3.8248,0;-2.6301,14.7343,0;-2.7036,13.322,0;-4.0424,14.8078,0;-3.6946,.2304,0;-1.7701,11.339,0;-1.2577,1.2606,0;-5.5038,2.6384,0;-4.3788,5.6713,0;-3.0744,8.5051,0;-2.7481,11.1307,0;-3.4007,5.8796,0;-2.0619,4.3938,0;-3.5477,3.055,0;-2.2089,1.5692,0;-5.3569,5.463,0;-1.1107,4.0852,0;-4.5258,2.8467,0;-3.373,14.0649,0;.5007,1.5426,0;1.0014,0,0;-3.2827,9.4832,0;-3.609,6.8576,0;-1.7533,5.345,0;-3.756,4.033,0;-1.9002,2.5204,0;-2.9564,12.1088,0;-1.915,7.2184,0;-1.5887,9.844,0;-2.114,7.039,0;-3.2214,5.6805,0;-2.261,4.2144,0;-3.3683,2.8559,0;-4.6505,11.748,0;-3.9029,1.2084,0;-4.1159,13.3955,0;1.6633,12.0702,0;.6621,13.1862,0;1.2037,10.643,0;-.8097,12.8739,0;-.2677,10.3285,0;-.2944,-.4041,0;1.7888,1.1058,0;-6.586,2.9191,0;-6.3777,1.9411,0;-6.9709,2.326,0;-1.9922,8.2244,0;-2.2005,9.2025,0;-1.6073,8.8176,0;-5.0761,6.5452,0;-6.0542,6.3369,0;-5.6693,6.9301,0;-6.4391,5.7437,0;-6.2308,4.7657,0;-6.824,5.1506,0;-1.2777,5.1907,0;-.3265,4.882,0;-.6478,5.5119,0;-.0052,4.2521,0;-.3139,3.3009,0;.316,3.6222,0;-4.245,3.9289,0;-4.8382,4.3138,0;-5.2231,3.7206,0;-2.9648,15.1058,0;-2.2954,14.3629,0;-2.2587,15.069,0;-2.3321,13.6567,0;-3.075,12.9873,0;-2.3689,12.9506,0;-4.4139,14.4731,0;-3.671,15.1425,0;-4.3771,15.1792,0;-4.1837,.1262,0;-3.2056,.3345,0;-3.5905,-.2587,0;-1.8742,11.828,0;-1.6659,10.8499,0;-1.412,.785,0;-1.1034,1.7361,0;-5.3997,2.1494,0;-5.608,3.1274,0;-4.483,6.1603,0;-4.2747,5.1823,0;-3.5635,8.401,0;-3.2372,11.0265,0;-3.2966,5.3905,0;-2.2162,3.9182,0;-3.4435,2.5659,0;-2.3632,1.0936,0;-5.2527,4.974,0;-1.2651,3.6096,0;-4.4216,2.3577,0;.4999,2.0426,0;-3.7583,9.6375,0;-4.0846,7.012,0;-1.2642,5.4491,0;-4.2316,4.1874,0;-1.4112,2.6245,0;-2.585,12.4435,0;
DuplicatesCHEMBL101874_t1
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101874_t1.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101874_t1.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101874_t1.sdf