CompChem-Database: details for selected entry

CHEMBL5185312_p0 (2527083)

FormulaC49H85N5O8
MW872.24
InChIKeyYHJUVMRVDHZTGK-QIIFXURUNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms147
Number_Heavy_Atoms62
Number_Rings2
Number_Bonds148
Rotat_Bonds35
Unbranched_Chain10
Chiral_Centers9
ONatoms13
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors8
Lipinski_HB_Donors3
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP7.69
logP7.6764
PSA157.82
MR254.136
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-424.01756
PM7_Total_Energy_ev-10462.49855
PM7_Electronic_Energy_ev-139753.29067
PM7_Dipole_Debye7.86621
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.539
PM7_LUMO_Energy_ev-0.097
PM7_COSMO_Area_square_ang893.96
PM7_COSMO_Volue_cubic_ang1195.7
PM7_Electron_Affinity_ev0.097
PM7_Ionization_Energy_ev8.539
PM7_Energy_Gap_ev8.442
PM7_Global_Hardness_ev4.221
PM7_Global_Softness_ev0.2369106846718787
PM7_Chemical_Potential_ev-4.318
PM7_Electronigativity_ev4.318
PM7_Back_Donation_Energy_ev-1.05525
PM7_Electrophilicity_ev2.208614546316039
OPENEYE_Name(2~{S})-2-[[(2~{R},3~{R})-3-[(2~{S})-1-[(3~{R},4~{S},5~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[decyl(methyl)amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoyl]amino]-3-phenyl-propanoic acid
SMILESc1ccc(cc1)CC(C(=O)O)NC(=O)C(C)C(C2CCCN2C(=O)CC(C(C(C)CC)N(C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)CCCCCCCCCC)C)OC)OC
Canonical_SMILESCCCCCCCCCCN([C@H](C(=O)N[C@H](C(=O)N([C@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)C)OC)OC)[C@H](CC)C)C)C(C)C)C(C)C)C
InChI1/C49H85N5O8/c1-13-15-16-17-18-19-20-24-29-52(9)43(34(5)6)47(57)51-42(33(3)4)48(58)53(10)44(35(7)14-2)40(61-11)32-41(55)54-30-25-28-39(54)45(62-12)36(8)46(56)50-38(49(59)60)31-37-26-22-21-23-27-37/h21-23,26-27,33-36,38-40,42-45H,13-20,24-25,28-32H2,1-12H3,(H,50,56)(H,51,57)(H,59,60)/f/h50-51,59H
InChI_3D1S/C49H85N5O8/c1-13-15-16-17-18-19-20-24-29-52(9)43(34(5)6)47(57)51-42(33(3)4)48(58)53(10)44(35(7)14-2)40(61-11)32-41(55)54-30-25-28-39(54)45(62-12)36(8)46(56)50-38(49(59)60)31-37-26-22-21-23-27-37/h21-23,26-27,33-36,38-40,42-45H,13-20,24-25,28-32H2,1-12H3,(H,50,56)(H,51,57)(H,59,60)/t35-,36+,38-,39-,40+,42-,43-,44-,45+/m0/s1
AuxInfo1/1/N:16,17,21,22,19,20,23,18,25,24,27,26,30,31,32,33,34,35,36,37,1,2,3,38,12,4,5,13,39,14,28,29,46,45,47,40,6,43,15,49,7,42,41,48,44,8,9,10,11,52,51,54,53,50,55,56,57,58,59,60,62,61/E:(3,4)(5,6)(22,23)(26,27)(59,60)/F:16,17,21,22,19,20,23,18,25,24,27,26,30,31,32,33,34,35,36,37,1,2,3,38,12,4,5,13,39,14,28,29,46,45,47,40,6,43,15,49,7,42,41,48,44,8,9,10,11,52,51,54,53,50,55,56,57,58,60,59,62,61/E:(3,4)(5,6)(22,23)(26,27)/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s12;s12;s13;;;;;;;;;;;;;s6;s7;s16;s17;s30;s32;s33;s34;s35;s36;s37;s38;s8s18;s9;s10;s11s28;s15s40;s19s20s41;s21s22s42;s23s31;s47;s29s48;s7s14s15;s9s42;s8s43;s10s24s48;s25s39s41;d7;d8;d9;d10;d11;s11;s26s44;s27s49;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;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;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s51;s52;s60;/rC:5.5671,8.034,0;4.567,8.038,0;6.0687,7.1689,0;4.0635,7.168,0;5.5651,6.2989,0;4.56,6.294,0;.4981,3.2926,0;2.8161,3.5483,0;-4.3303,2.1871,0;-2.0996,3.0566,0;1.9524,5.7812,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-15.6958,1.8037,0;-4.7026,6.2847,0;3.1806,2.1819,0;-5.5652,4.0513,0;-6.9307,3.6832,0;-2.2302,.8243,0;-3.5956,.4562,0;-2.4704,6.1541,0;-3.6009,3.9203,0;-5.1945,.9538,0;3.5452,.8154,0;-.2381,6.0235,0;3.6834,4.7794,0;-.3687,3.7913,0;-14.6958,1.8053,0;-3.8358,5.786,0;-13.6958,1.8068,0;-12.6958,1.8083,0;-11.6958,1.8098,0;-10.6958,1.8114,0;-9.6958,1.8129,0;-8.6958,1.8144,0;-7.6958,1.816,0;-6.6958,1.8175,0;2.3151,2.6828,0;-5.1971,2.6858,0;-2.5983,2.1898,0;2.8179,5.2803,0;1.8142,1.8173,0;-6.0639,3.1845,0;-3.0969,1.323,0;-2.969,5.2873,0;-2.1022,4.7886,0;-1.2355,4.2899,0;.5008,1.5426,0;-3.4651,2.6885,0;2.317,4.4148,0;-2.6009,3.9218,0;-5.6958,1.819,0;1.3634,3.7939,0;3.8161,3.5472,0;-4.3288,1.1871,0;-1.0996,3.0581,0;1.0859,5.2822,0;1.9535,6.7812,0;2.6797,1.3164,0;-.7368,5.1567,0;5.8175,8.4668,0;4.3181,8.4716,0;6.5687,7.1691,0;3.5635,7.17,0;5.816,5.8663,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-15.695,1.3037,0;-15.6965,2.3037,0;-16.1958,1.803,0;-4.4533,6.718,0;-4.9519,5.8513,0;-5.136,6.534,0;3.4311,2.6146,0;2.9302,1.7491,0;3.6134,1.9314,0;-5.1318,3.8019,0;-5.9986,4.3006,0;-5.3159,4.4847,0;-6.6813,4.1166,0;-7.18,3.2498,0;-7.3641,3.9325,0;-1.9808,1.2577,0;-2.4795,.3909,0;-1.7968,.575,0;-4.029,.7055,0;-3.1622,.2069,0;-3.845,.0228,0;-2.037,5.9048,0;-2.9037,6.4034,0;-2.221,6.5875,0;-3.6002,3.4203,0;-3.6017,4.4203,0;-4.1009,3.9195,0;-4.7618,1.2044,0;-5.6271,.7031,0;-4.9438,.5211,0;3.7957,1.2482,0;3.2947,.3827,0;3.978,.565,0;.1953,5.7742,0;-.6715,6.2729,0;.0112,6.4569,0;3.4329,4.3467,0;4.1161,4.5289,0;-.1193,4.2247,0;-.618,3.3579,0;-14.6965,2.3053,0;-14.695,1.3053,0;-3.5865,6.2194,0;-4.0852,5.3526,0;-13.6965,2.3068,0;-13.695,1.3068,0;-12.6965,2.3083,0;-12.695,1.3083,0;-11.6965,2.3098,0;-11.695,1.3098,0;-10.6965,2.3114,0;-10.695,1.3114,0;-9.6965,2.3129,0;-9.695,1.3129,0;-8.6965,2.3144,0;-8.695,1.3144,0;-7.6965,2.316,0;-7.695,1.316,0;-6.6965,2.3175,0;-6.695,1.3175,0;1.8824,2.9332,0;-4.9478,3.1192,0;-2.1649,1.9404,0;3.0684,5.7131,0;1.3815,2.0678,0;-6.3132,2.7511,0;-3.5303,1.5723,0;-3.2184,4.8539,0;-1.8529,5.222,0;-1.4848,3.8566,0;-3.4658,3.1885,0;1.817,4.4154,0;1.5207,7.0317,0;
DuplicatesCHEMBL5185312_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185312_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185312_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185312_p0.sdf