CompChem-Database: details for selected entry

CHEMBL5193916_s0_p0 (2536472)

FormulaC53H62N10O6
MW935.14
InChIKeyRGSNIFTUOYHOSJ-LIAJJOMENA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms131
Number_Heavy_Atoms69
Number_Rings8
Number_Bonds138
Rotat_Bonds22
Unbranched_Chain9
Chiral_Centers1
ONatoms16
HB_Donor4
HB_Acceptor8
OpenEye_HB_Donors4
OpenEye_HB_Acceptors9
Lipinski_HB_Donors4
Lipinski_HB_Acceptors16
Lipinski_Violations3
XLogP30
XLogP6.71
logP8.18198
PSA200.18
MR279.651
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-104.28313
PM7_Total_Energy_ev-10980.86205
PM7_Electronic_Energy_ev-121713.28192
PM7_Dipole_Debye15.20987
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.501
PM7_LUMO_Energy_ev-1.575
PM7_COSMO_Area_square_ang970.31
PM7_COSMO_Volue_cubic_ang1142.32
PM7_Electron_Affinity_ev1.575
PM7_Ionization_Energy_ev7.501
PM7_Energy_Gap_ev5.926
PM7_Global_Hardness_ev2.963
PM7_Global_Softness_ev0.3374957813027337
PM7_Chemical_Potential_ev-4.538
PM7_Electronigativity_ev4.538
PM7_Back_Donation_Energy_ev-0.74075
PM7_Electrophilicity_ev3.475100236247047
OPENEYE_Name10-[4-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridyl)amino]cyclohexyl]amino]phenyl]piperazin-1-yl]-~{N}-[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-5-yl]decanamide
SMILESC(#N)c1ccc(nc1)NC2CCC(CC2)N(c3ccc(cc3)N4CCN(CC4)CCCCCCCCCC(=O)Nc5ccc6c(c5)C(=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)N1CCN(CC1)CCCCCCCCCC(=O)Nc1ccc2c(c1)C(=O)N(C2=O)[C@@H]1CCC(=O)NC1=O)C(=O)NCc1ccccc1
InChI1/C53H62N10O6/c54-34-38-14-26-47(55-36-38)57-39-15-18-42(19-16-39)62(53(69)56-35-37-11-7-6-8-12-37)43-22-20-41(21-23-43)61-31-29-60(30-32-61)28-10-5-3-1-2-4-9-13-48(64)58-40-17-24-44-45(33-40)52(68)63(51(44)67)46-25-27-49(65)59-50(46)66/h6-8,11-12,14,17,20-24,26,33,36,39,42,46H,1-5,9-10,13,15-16,18-19,25,27-32,35H2,(H,55,57)(H,56,69)(H,58,64)(H,59,65,66)/f/h56-59H
InChI_3D1S/C53H62N10O6/c54-34-38-14-26-47(55-36-38)57-39-15-18-42(19-16-39)62(53(69)56-35-37-11-7-6-8-12-37)43-22-20-41(21-23-43)61-31-29-60(30-32-61)28-10-5-3-1-2-4-9-13-48(64)58-40-17-24-44-45(33-40)52(68)63(51(44)67)46-25-27-49(65)59-50(46)66/h6-8,11-12,14,17,20-24,26,33,36,39,42,46H,1-5,9-10,13,15-16,18-19,25,27-32,35H2,(H,55,57)(H,56,69)(H,58,64)(H,59,65,66)/t39-,42-,46-/m1/s1
AuxInfo1/1/N:49,48,50,47,51,2,3,4,46,52,7,8,45,5,33,34,11,35,36,9,10,12,13,6,32,14,31,53,39,40,37,38,15,1,44,16,20,17,42,23,21,43,22,18,19,41,24,29,27,28,25,26,30,54,55,62,61,60,56,59,57,63,58,68,66,67,64,65,69/E:(7,8)(11,12)(15,16)(18,19)(20,21)(22,23)(29,30)(31,32)/F:m/E:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;;;d6;d9;s10;d5;;;s1s5d16;s6;s15d18;d7s8;s9d10;s12d13;s11d15;s14;s18;s19;;;;;s27;s31;;;s33;s34;;;s37;s38;s28s32;s33s34;s35s36;s20;s29;s45;s46;s47;s48;s49;s50;s51;s52;t1;s16d24;s27s28;s21s37s38;s25s26s41;s39s40s53;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;s50;s50;s51;s51;s52;s52;s53;s53;s56;s60;s61;s62;/rC:-20.1475,-17.9377,0;-19.72,-7.4135,0;-18.8561,-6.9098,0;-19.7215,-8.4136,0;-19.2712,-16.4428,0;.868,.5079,0;-17.9848,-7.4112,0;-18.8502,-8.915,0;-12.1177,-10.0279,0;-12.9873,-8.5266,0;;-12.9875,-10.5317,0;-13.8571,-9.0304,0;-18.4043,-15.9442,0;.868,-1.5037,0;-18.4103,-17.9493,0;-19.2786,-17.4428,0;1.736,0,0;1.736,-1.0071,0;-17.9775,-8.4163,0;-12.122,-9.0279,0;-13.8616,-10.0355,0;0,-1.0058,0;-17.5361,-16.4507,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-.8639,-2.507,0;-16.2426,-10.4139,0;5.626,1.128,0;4.863,.4815,0;-17.0108,-13.2631,0;-15.6824,-14.379,0;-16.3643,-12.4934,0;-15.0358,-13.6094,0;-11.2608,-7.5267,0;-10.3913,-9.0279,0;-10.3911,-7.0229,0;-9.5216,-8.5241,0;5.0358,-.5035,0;-16.6666,-14.202,0;-15.3735,-12.6627,0;-17.1108,-8.9151,0;-1.7292,-3.0082,0;-2.5946,-3.5094,0;-3.4599,-4.0107,0;-4.3252,-4.5119,0;-5.1905,-5.0131,0;-6.0559,-5.5143,0;-6.9212,-6.0155,0;-7.7865,-6.5167,0;-8.6518,-7.0179,0;-21.0165,-18.4325,0;-17.5347,-17.4558,0;6.7536,-.2023,0;-11.2566,-8.5267,0;3.2858,-.5036,0;-9.5172,-7.5191,0;-.8653,-1.507,0;-16.6693,-15.952,0;-16.2441,-9.4139,0;-15.3759,-10.9127,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;.0028,-3.0058,0;-17.108,-10.9151,0;-20.1533,-7.1641,0;-18.8575,-6.4098,0;-20.1545,-8.6636,0;-19.7031,-16.1909,0;.868,1.0079,0;-17.5529,-7.1593,0;-18.851,-9.415,0;-11.6839,-10.2767,0;-12.9872,-8.0266,0;-.4337,.2487,0;-12.9853,-11.0317,0;-14.2897,-8.7797,0;-18.4028,-15.4442,0;.8677,-2.0037,0;-18.414,-18.4493,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-17.4435,-13.5137,0;-17.3324,-12.8802,0;-15.2497,-14.6297,0;-15.8546,-14.8485,0;-16.7976,-12.244,0;-16.1948,-12.023,0;-14.6017,-13.3613,0;-14.7154,-13.9932,0;-11.7529,-7.6151,0;-11.4329,-7.0573,0;-10.0697,-9.4107,0;-10.7129,-9.4107,0;-10.7137,-6.641,0;-10.0717,-6.6382,0;-9.0289,-8.4385,0;-9.3508,-8.994,0;4.9495,-.996,0;-17.159,-14.289,0;-14.8808,-12.5771,0;-16.8614,-8.4817,0;-17.3602,-9.3485,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-2.344,-3.9421,0;-2.8452,-3.0768,0;-3.2093,-4.4433,0;-3.7105,-3.578,0;-4.0746,-4.9445,0;-4.5758,-4.0792,0;-4.9399,-5.4457,0;-5.4411,-4.5804,0;-5.8053,-5.947,0;-6.3065,-5.0816,0;-6.6706,-6.4482,0;-7.1718,-5.5828,0;-7.5359,-6.9494,0;-8.0371,-6.0841,0;-8.4012,-7.4506,0;-8.9024,-6.5853,0;7.2238,-.3724,0;-1.2987,-1.2576,0;-16.2367,-16.2026,0;-15.8114,-9.1633,0;
DuplicatesCHEMBL5193916_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193916_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193916_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193916_s0_p0.sdf