CompChem-Database: details for selected entry

CHEMBL5199928 (2542921)

FormulaC46H56N10O7S
MW893.07
InChIKeyALRODKPXOXUDPU-QUZURYAUNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms120
Number_Heavy_Atoms64
Number_Rings6
Number_Bonds125
Rotat_Bonds26
Unbranched_Chain5
Chiral_Centers3
ONatoms17
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors7
OpenEye_HB_Acceptors9
Lipinski_HB_Donors6
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP3.79
logP7.1052
PSA264.03
MR247.528
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-191.14731
PM7_Total_Energy_ev-10512.35986
PM7_Electronic_Energy_ev-149766.75154
PM7_Dipole_Debye5.78802
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.616
PM7_LUMO_Energy_ev-0.891
PM7_COSMO_Area_square_ang694.58
PM7_COSMO_Volue_cubic_ang1097
PM7_Electron_Affinity_ev0.891
PM7_Ionization_Energy_ev8.616
PM7_Energy_Gap_ev7.725
PM7_Global_Hardness_ev3.8625
PM7_Global_Softness_ev0.2588996763754045
PM7_Chemical_Potential_ev-4.7535
PM7_Electronigativity_ev4.7535
PM7_Back_Donation_Energy_ev-0.965625
PM7_Electrophilicity_ev2.9250177669902913
OPENEYE_Name[1-[6-[[(1~{S})-1-[(2~{S},4~{R})-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]amino]-6-oxo-hexyl]triazol-4-yl]methyl ~{N}-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
SMILESc1ccc(c(c1)N)NC(=O)c2ccc(cc2)CNC(=O)OCc3cn(nn3)CCCCCC(=O)NC(C(=O)N4CC(CC4C(=O)NCc5ccc(cc5)c6c(ncs6)C)O)C(C)(C)C
Canonical_SMILESO[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCn1nnc(c1)COC(=O)NCc1ccc(cc1)C(=O)Nc1ccccc1N)C(=O)NCc1ccc(cc1)c1scnc1C
InChI1/C46H56N10O7S/c1-29-40(64-28-50-29)32-17-13-30(14-18-32)23-48-43(60)38-22-35(57)26-56(38)44(61)41(46(2,3)4)52-39(58)12-6-5-9-21-55-25-34(53-54-55)27-63-45(62)49-24-31-15-19-33(20-16-31)42(59)51-37-11-8-7-10-36(37)47/h7-8,10-11,13-20,25,28,35,38,41,57H,5-6,9,12,21-24,26-27,47H2,1-4H3,(H,48,60)(H,49,62)(H,51,59)(H,52,58)/f/h48-49,51-52H
InChI_3D1S/C46H56N10O7S/c1-29-40(64-28-50-29)32-17-13-30(14-18-32)23-48-43(60)38-22-35(57)26-56(38)44(61)41(46(2,3)4)52-39(58)12-6-5-9-21-55-25-34(53-54-55)27-63-45(62)49-24-31-15-19-33(20-16-31)42(59)51-37-11-8-7-10-36(37)47/h7-8,10-11,13-20,25,28,35,38,41,57H,5-6,9,12,21-24,26-27,47H2,1-4H3,(H,48,60)(H,49,62)(H,51,59)(H,52,58)/t35-,38+,41-/m1/s1
AuxInfo1/1/N:33,34,35,36,42,41,1,2,43,11,12,40,7,8,9,10,3,4,5,6,44,29,37,38,13,30,39,14,23,17,18,15,16,22,32,19,20,31,27,21,45,24,25,26,28,46,52,54,56,47,53,55,48,49,50,51,62,60,57,58,59,61,63,64/E:(2,3,4)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;s2;;;s3d4;s5d6;s7d8;s9d10;d11;d12s19;s15;d13;d21;s16;;;;;;;s25s29;s29s30;s23;;;;s17;s18;s22;s27;s40;s41;s42;s43;s26;s34s35s36s45;d14s23;s22;d48;s13s44s49;s26s30s31;s19;s20s24;s25s37;s27s45;s28s38;d24;d25;d26;d27;d28;s32;s28s39;s14s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s30;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s52;s52;s53;s54;s55;s56;s62;/rC:1.6094,-12.4305,0;2.2006,-11.6239,0;-4.065,10.9419,0;-5.7904,11.1243,0;-.4229,-7.8535,0;1.1631,-7.1499,0;-4.1707,9.9423,0;-5.896,10.1247,0;-.8305,-6.9347,0;.7554,-6.231,0;.6147,-12.3275,0;1.793,-10.7051,0;;-5.1054,14.1069,0;-4.8754,11.5279,0;.5719,-7.9564,0;-5.0867,9.5286,0;-.2434,-6.1188,0;.207,-11.4087,0;.7941,-10.5928,0;-4.7703,12.5223,0;.3065,-.9518,0;-3.9024,13.0192,0;.9774,-8.8705,0;-4.4883,6.9514,0;-3.6975,3.7179,0;-2.1973,3.5862,0;-.4657,-3.4824,0;-5.6498,5.4216,0;-5.4822,3.8083,0;-4.6723,5.2111,0;-6.1506,4.5542,0;-2.9898,12.6103,0;-3.6929,.7179,0;-2.6944,1.7194,0;-4.6944,1.7164,0;-5.1918,8.5341,0;-.649,-5.2047,0;-.2823,-1.76,0;-1.1973,3.5877,0;-.1973,3.5893,0;.8027,3.5908,0;.8042,2.5908,0;.8058,1.5908,0;-3.696,2.7179,0;-3.6944,1.7179,0;-4.1096,13.9989,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-4.5643,4.2166,0;-.7877,-11.3058,0;.3886,-9.6788,0;-5.297,7.5397,0;-2.696,2.7194,0;-1.0545,-4.2906,0;1.9718,-8.9763,0;-3.5745,7.3576,0;-2.8322,4.2192,0;-2.6986,4.4515,0;.5287,-3.5882,0;-7.3236,3.2556,0;-.8712,-2.5683,0;-5.5152,13.1898,0;1.8122,-12.8875,0;2.6977,-11.6776,0;-3.6084,11.1457,0;-6.1943,11.419,0;-.7167,-8.258,0;1.6602,-7.2035,0;-3.7655,9.6494,0;-6.3535,9.9229,0;-1.3278,-6.8832,0;1.051,-5.8278,0;.3208,-12.7321,0;2.0886,-10.3019,0;-.4756,.1543,0;-5.3544,14.5405,0;-6.1064,5.6253,0;-5.4945,5.8968,0;-5.2326,3.375,0;-5.8872,3.5151,0;-4.1723,5.2118,0;-6.5548,4.8485,0;-2.7854,13.0666,0;-3.1942,12.154,0;-2.5335,12.4059,0;-4.1929,.7171,0;-3.1929,.7187,0;-3.6921,.2179,0;-2.6937,1.2194,0;-2.6952,2.2194,0;-2.1944,1.7202,0;-4.6952,2.2164,0;-5.1944,1.7156,0;-4.6937,1.2164,0;-4.6946,8.4816,0;-5.6891,8.5867,0;-1.106,-5.4075,0;-.1919,-5.0019,0;.1218,-2.0545,0;-.6865,-1.4656,0;-1.198,4.0877,0;-1.1965,3.0877,0;-.198,4.0893,0;-.1965,3.0893,0;1.3027,3.5916,0;.8019,4.0908,0;1.3042,2.5916,0;.3042,2.59,0;1.3058,1.5916,0;.3058,1.59,0;-4.196,2.7171,0;-.9918,-10.8494,0;-1.0809,-11.7108,0;-.1086,-9.6258,0;-5.7539,7.3366,0;-2.4453,2.2868,0;-1.5517,-4.2377,0;-7.8125,3.3604,0;
DuplicatesCHEMBL5199928
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199928.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199928.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199928.sdf