CompChem-Database: details for selected entry

CHEMBL5196583_s0_p7 (2539388)

FormulaC49H55N10O6
MW880.04
InChIKeyKPOLFSXGJDYADQ-PYHDBRFCNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms120
Number_Heavy_Atoms65
Number_Rings8
Number_Bonds127
Rotat_Bonds18
Unbranched_Chain5
Chiral_Centers1
ONatoms16
HB_Donor5
HB_Acceptor8
OpenEye_HB_Donors5
OpenEye_HB_Acceptors8
Lipinski_HB_Donors5
Lipinski_HB_Acceptors16
Lipinski_Violations3
XLogP30
XLogP5.07
logP6.83578
PSA201.38
MR261.386
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol15.13793
PM7_Total_Energy_ev-10389.06313
PM7_Electronic_Energy_ev-145251.44867
PM7_Dipole_Debye26.69405
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.253
PM7_LUMO_Energy_ev-3.883
PM7_COSMO_Area_square_ang742.22
PM7_COSMO_Volue_cubic_ang1069.04
PM7_Electron_Affinity_ev3.883
PM7_Ionization_Energy_ev10.253
PM7_Energy_Gap_ev6.37
PM7_Global_Hardness_ev3.185
PM7_Global_Softness_ev0.3139717425431711
PM7_Chemical_Potential_ev-7.068
PM7_Electronigativity_ev7.068
PM7_Back_Donation_Energy_ev-0.79625
PM7_Electrophilicity_ev7.842484144427002
OPENEYE_Name6-[4-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridyl)amino]cyclohexyl]amino]phenyl]piperazin-1-ium-1-yl]-~{N}-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]hexanamide
SMILESC(#N)c1ccc(nc1)NC2CCC(CC2)N(c3ccc(cc3)N4CC[NH+](CC4)CCCCCC(=O)Nc5cccc6c5C(=O)N(C6=O)C7C(=O)NC(=O)CC7)C(=O)NCc8ccccc8
Canonical_SMILESN#Cc1ccc(nc1)N[C@@H]1CC[C@H](CC1)N(c1ccc(cc1)N1CC[N@H+](CC1)CCCCCC(=O)Nc1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O)C(=O)NCc1ccccc1
InChI1/C49H54N10O6/c50-30-34-13-23-42(51-32-34)53-35-14-16-37(17-15-35)58(49(65)52-31-33-8-3-1-4-9-33)38-20-18-36(19-21-38)57-28-26-56(27-29-57)25-6-2-5-12-43(60)54-40-11-7-10-39-45(40)48(64)59(47(39)63)41-22-24-44(61)55-46(41)62/h1,3-4,7-11,13,18-21,23,32,35,37,41H,2,5-6,12,14-17,22,24-29,31H2,(H,51,53)(H,52,65)(H,54,60)(H,55,61,62)/p+1/fC49H55N10O6/h52-56H/q+1
InChI_3D1S/C49H54N10O6/c50-30-34-13-23-42(51-32-34)53-35-14-16-37(17-15-35)58(49(65)52-31-33-8-3-1-4-9-33)38-20-18-36(19-21-38)57-28-26-56(27-29-57)25-6-2-5-12-43(60)54-40-11-7-10-39-45(40)48(64)59(47(39)63)41-22-24-44(61)55-46(41)62/h1,3-4,7-11,13,18-21,23,32,35,37,41H,2,5-6,12,14-17,22,24-29,31H2,(H,51,53)(H,52,65)(H,54,60)(H,55,61,62)/p+1/t35-,37-,41-/m0/s1
AuxInfo1/1/N:2,47,3,4,46,48,5,8,9,7,12,45,6,33,34,35,36,10,11,13,14,32,15,31,49,39,40,37,38,1,44,16,20,17,42,21,43,22,18,23,41,24,29,27,19,28,25,26,30,50,51,58,57,56,52,55,53,59,54,64,62,63,60,61,65/E:(3,4)(8,9)(14,15)(16,17)(18,19)(20,21)(26,27)(28,29)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s3;d4;;;s5;d10;s11;d6;;s1s6d16;s7;d18;d8s9;s10d11;s13d14;d12s19;s15;s18;s19;;;;;s27;s31;;;s33;s34;;;s37;s38;s28s32;s33s34;s35s36;s20;s29;s45;s46;s47;s48;t1;s16d24;s27s28;s21s37s38;s25s26s41;s39s40s49;s23s29;s24s42;s30s44;s22s30s43;d25;d26;d27;d28;d29;d30;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s52;s56;s57;s58;s55;/rC:6.4604,-23.1614,0;9.6303,-13.1169,0;8.9886,-12.3499,0;9.2923,-14.0581,0;;6.1434,-21.4578,0;.868,.5079,0;7.999,-12.5258,0;8.3026,-14.234,0;1.5919,-12.9957,0;2.9195,-11.8787,0;0,-1.0058,0;2.2391,-13.7649,0;3.5666,-12.6478,0;5.4973,-20.6946,0;4.8223,-22.5827,0;5.8109,-22.401,0;1.736,0,0;1.736,-1.0071,0;7.6509,-13.4687,0;1.9354,-12.0565,0;3.2297,-13.5948,0;.868,-1.5037,0;4.5086,-20.8763,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;.0011,-3.0032,0;5.341,-14.7589,0;5.626,1.128,0;4.863,.4815,0;5.0965,-17.6996,0;3.4681,-18.2985,0;4.7496,-16.7562,0;3.1212,-17.355,0;1.6349,-10.3521,0;.3075,-11.4691,0;.9878,-9.5831,0;-.3396,-10.7,0;5.0358,-.5035,0;4.454,-18.466,0;3.7601,-16.5791,0;6.6663,-13.6437,0;.0006,-4.0032,0;0,-5.0032,0;-.0006,-6.0032,0;-.0011,-7.0032,0;-.0017,-8.0032,0;7.1098,-23.9218,0;4.1661,-21.8213,0;6.7536,-.2023,0;1.2916,-11.2914,0;3.2858,-.5036,0;-.0027,-9.7532,0;.8674,-2.5037,0;3.8626,-20.113,0;5.6818,-13.8187,0;4.3564,-14.9339,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-.8646,-2.5027,0;5.9848,-15.524,0;10.1226,-13.0294,0;9.1597,-11.88,0;9.6147,-14.4402,0;-.4337,.2487,0;6.6352,-21.3674,0;.868,1.0079,0;7.6782,-12.1422,0;8.1336,-14.7046,0;1.0995,-13.0825,0;3.0892,-11.4083,0;-.4327,-1.2564,0;2.0673,-14.2344,0;4.0587,-12.5589,0;5.6656,-20.2237,0;4.6561,-23.0543,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;5.4184,-18.0822,0;5.5289,-17.4486,0;2.9761,-18.3874,0;3.4708,-18.7985,0;5.2419,-16.6687,0;4.7499,-16.2562,0;2.797,-16.9744,0;2.6895,-17.6073,0;2.0678,-10.6024,0;1.9561,-9.969,0;-.125,-11.7201,0;.48,-11.9384,0;1.4209,-9.3333,0;.8179,-9.1128,0;-.774,-10.4523,0;-.6598,-11.0841,0;4.9495,-.996,0;4.8876,-18.715,0;3.3258,-16.3314,0;6.5788,-13.1514,0;6.7538,-14.136,0;-.4994,-4.0029,0;.5006,-4.0035,0;-.5,-5.0029,0;.5,-5.0035,0;-.5006,-6.0029,0;.4994,-6.0035,0;-.5011,-7.0029,0;.4989,-7.0035,0;-.5017,-8.0029,0;.4983,-8.0035,0;7.2238,-.3724,0;1.3003,-2.7539,0;3.3705,-20.2019,0;5.3598,-13.4361,0;-.4954,-9.668,0;
DuplicatesCHEMBL5196583_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196583_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196583_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196583_s0_p7.sdf