CompChem-Database: details for selected entry

CHEMBL5193916_s0_p7 (2536473)

FormulaC53H63N10O6
MW936.14
InChIKeyRGSNIFTUOYHOSJ-XCDLKYHFNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms132
Number_Heavy_Atoms69
Number_Rings8
Number_Bonds139
Rotat_Bonds22
Unbranched_Chain9
Chiral_Centers1
ONatoms16
HB_Donor5
HB_Acceptor8
OpenEye_HB_Donors5
OpenEye_HB_Acceptors8
Lipinski_HB_Donors5
Lipinski_HB_Acceptors16
Lipinski_Violations3
XLogP30
XLogP6.71
logP8.39618
PSA201.38
MR280.614
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol36.38533
PM7_Total_Energy_ev-10988.07703
PM7_Electronic_Energy_ev-123929.38653
PM7_Dipole_Debye36.64339
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.347
PM7_LUMO_Energy_ev-3.764
PM7_COSMO_Area_square_ang974.41
PM7_COSMO_Volue_cubic_ang1148.92
PM7_Electron_Affinity_ev3.764
PM7_Ionization_Energy_ev10.347
PM7_Energy_Gap_ev6.583
PM7_Global_Hardness_ev3.2915
PM7_Global_Softness_ev0.3038128512836093
PM7_Chemical_Potential_ev-7.0555
PM7_Electronigativity_ev7.0555
PM7_Back_Donation_Energy_ev-0.822875
PM7_Electrophilicity_ev7.561914058939693
OPENEYE_Name10-[4-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridyl)amino]cyclohexyl]amino]phenyl]piperazin-1-ium-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)N4CC[NH+](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)N1CC[N@H+](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)/p+1/fC53H63N10O6/h56-60H/q+1
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)/p+1/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:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s59;/rC:-25.0086,-9.0144,0;-17.9013,-1.241,0;-16.916,-1.4123,0;-18.5467,-2.0049,0;-23.3752,-8.4358,0;.868,.5079,0;-16.5727,-2.3571,0;-18.2034,-2.9496,0;-13.7713,-8.1384,0;-13.4692,-6.4299,0;;-14.7612,-7.9633,0;-14.459,-6.2548,0;-22.391,-8.6129,0;.868,-1.5037,0;-23.6874,-10.1426,0;-24.0252,-9.1958,0;1.736,0,0;1.736,-1.0071,0;-17.2147,-3.1305,0;-13.1303,-7.3708,0;-15.11,-7.0206,0;0,-1.0058,0;-22.0533,-9.5596,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-.8639,-2.507,0;-17.1748,-5.776,0;5.626,1.128,0;4.863,.4815,0;-19.5979,-7.4601,0;-19.3009,-9.1695,0;-18.6076,-7.2881,0;-18.3106,-8.9974,0;-11.5046,-6.7775,0;-11.8067,-8.4858,0;-10.5148,-6.9525,0;-10.817,-8.6608,0;5.0358,-.5035,0;-19.9396,-8.4,0;-17.9589,-8.0558,0;-16.8731,-4.0704,0;-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;-25.992,-8.833,0;-22.6998,-10.3293,0;6.7536,-.2023,0;-12.1456,-7.5449,0;3.2858,-.5036,0;-10.1662,-7.8951,0;-.8653,-1.507,0;-21.0691,-9.7367,0;-16.5316,-5.0103,0;-16.8333,-6.7159,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;.0028,-3.0058,0;-18.1595,-5.6018,0;-18.072,-.7711,0;-16.595,-1.029,0;-19.0389,-1.9171,0;-23.5432,-7.9648,0;.868,1.0079,0;-16.0801,-2.4427,0;-18.5261,-3.3315,0;-13.5999,-8.6081,0;-13.147,-6.0475,0;-.4337,.2487,0;-15.0816,-8.3471,0;-14.6284,-5.7844,0;-22.0677,-8.2314,0;.8677,-2.0037,0;-24.0124,-10.5226,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-20.0903,-7.373,0;-19.5972,-6.9601,0;-19.1315,-9.64,0;-19.735,-9.4176,0;-18.7783,-6.8181,0;-18.1749,-7.0374,0;-17.8187,-9.0874,0;-18.3128,-9.4974,0;-11.9379,-6.528,0;-11.3337,-6.3076,0;-11.8074,-8.9858,0;-12.2993,-8.5714,0;-10.5155,-6.4525,0;-10.0227,-6.8641,0;-10.3851,-8.9127,0;-10.9891,-9.1302,0;4.9495,-.996,0;-20.3722,-8.1493,0;-17.527,-8.3078,0;-16.4032,-3.8996,0;-17.3431,-4.2412,0;-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;-20.8997,-10.2071,0;-16.0393,-5.0974,0;-9.8457,-8.2789,0;
DuplicatesCHEMBL5193916_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193916_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193916_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193916_s0_p7.sdf