CompChem-Database: details for selected entry

CHEMBL5197277_p7 (2540139)

FormulaC56H76N9O9S2
MW1083.39
InChIKeyRTULGRDUOXKAMT-KSPHOYFYNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms152
Number_Heavy_Atoms76
Number_Rings7
Number_Bonds158
Rotat_Bonds35
Unbranched_Chain16
Chiral_Centers3
ONatoms18
HB_Donor4
HB_Acceptor8
OpenEye_HB_Donors5
OpenEye_HB_Acceptors12
Lipinski_HB_Donors4
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP6.91
logP7.7185
PSA278.41
MR301.739
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-115.71991
PM7_Total_Energy_ev-12583.35218
PM7_Electronic_Energy_ev-206674.25117
PM7_Dipole_Debye19.17556
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.439
PM7_LUMO_Energy_ev-3.106
PM7_COSMO_Area_square_ang792.35
PM7_COSMO_Volue_cubic_ang1379.12
PM7_Electron_Affinity_ev3.106
PM7_Ionization_Energy_ev10.439
PM7_Energy_Gap_ev7.333
PM7_Global_Hardness_ev3.6665
PM7_Global_Softness_ev0.2727396699849993
PM7_Chemical_Potential_ev-6.7725
PM7_Electronigativity_ev6.7725
PM7_Back_Donation_Energy_ev-0.916625
PM7_Electrophilicity_ev6.254841981453702
OPENEYE_Name[(1~{S},4~{S})-4-cyclohexyl-5-[(2~{S})-2-[4-[3-[2-[2-[2-[2-[2-[[4-[4-[[[4-(isobutylamino)pyrimidin-2-yl]amino]methyl]thiazol-2-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]thiazol-2-yl]pyrrolidin-1-yl]-1-methyl-2,5-dioxo-pentyl]-methyl-ammonium
SMILESc1cc(cc(c1)OCCOCCOCCOCCOCCNC(=O)c2ccc(cc2)c3nc(cs3)CNc4nccc(n4)NCC(C)C)C(=O)c5csc(n5)C6CCCN6C(=O)C(C7CCCCC7)CC(=O)C(C)[NH2+]C
Canonical_SMILESC[NH2+][C@H](C(=O)C[C@H](C(=O)N1CCC[C@H]1c1scc(n1)C(=O)c1cccc(c1)OCCOCCOCCOCCOCCNC(=O)c1ccc(cc1)c1scc(n1)CNc1nccc(n1)NCC(C)C)C1CCCCC1)C
InChI1/C56H75N9O9S2/c1-38(2)34-60-50-19-20-59-56(64-50)61-35-44-36-75-53(62-44)42-17-15-41(16-18-42)52(68)58-21-23-70-24-25-71-26-27-72-28-29-73-30-31-74-45-13-8-12-43(32-45)51(67)47-37-76-54(63-47)48-14-9-22-65(48)55(69)46(33-49(66)39(3)57-4)40-10-6-5-7-11-40/h8,12-13,15-20,32,36-40,46,48,57H,5-7,9-11,14,21-31,33-35H2,1-4H3,(H,58,68)(H2,59,60,61,64)/p+1/fC56H76N9O9S2/h57-58,60-61H/q+1
InChI_3D1S/C56H75N9O9S2/c1-38(2)34-60-50-19-20-59-56(64-50)61-35-44-36-75-53(62-44)42-17-15-41(16-18-42)52(68)58-21-23-70-24-25-71-26-27-72-28-29-73-30-31-74-45-13-8-12-43(32-45)51(67)47-37-76-54(63-47)48-14-9-22-65(48)55(69)46(33-49(66)39(3)57-4)40-10-6-5-7-11-40/h8,12-13,15-20,32,36-40,46,48,57H,5-7,9-11,14,21-31,33-35H2,1-4H3,(H,58,68)(H2,59,60,61,64)/p+1/t39-,46-,48-/m0/s1
AuxInfo1/1/N:38,39,37,40,27,28,29,1,30,32,33,4,7,31,5,6,2,3,8,10,43,34,45,48,49,52,53,51,50,47,46,9,42,44,41,12,11,56,54,36,14,13,15,18,16,55,17,35,25,19,23,24,20,21,26,22,65,64,57,62,63,59,58,60,61,68,66,67,69,71,73,74,72,70,75,76/E:(1,2)(6,7)(10,11)(15,16)(17,18)/F:m/E:m/rA:152cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;;d8;;;s2d3;s5d6;s4d9;d7s9;d11;d12;s8;s13;;;s15s17;s14;;;;s27;s27;;s30;s28;s29;s30;s21s31;s32s33;;;;;s18;s25;;;s43;;s46;;s48;;s50;;s52;s25s37;s26s36s42;s38s39s44;s10d22;s17d21;s18d20;d19s22;s26s34s35;s19s44;s22s41;s24s43;s40s54;d23;d24;d25;d26;s16s46;s45s48;s47s50;s49s52;s51s53;s12s20;s11s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s55;s56;s62;s63;s64;s65;s65;/rC:16.3328,20.1734,0;3.2966,6.7646,0;4.6973,5.7407,0;16.9206,20.9825,0;3.8898,7.5761,0;5.2905,6.5523,0;15.3334,20.2814,0;;15.5198,22.0064,0;0,1.0051,0;18.6019,21.7285,0;1.8015,4.0938,0;3.7034,5.851,0;4.8898,7.4741,0;16.5191,21.8984,0;14.9218,21.1984,0;18.1045,22.596,0;2.608,3.5026,0;.8674,-.4976,0;3.1133,5.0437,0;19.6924,22.9259,0;1.7348,1.0051,0;17.1104,22.7049,0;5.4799,8.2814,0;21.5154,27.6661,0;21.8652,25.4575,0;26.1063,26.8975,0;25.5415,26.0722,0;25.6791,27.8018,0;22.6124,22.9765,0;21.6158,22.8778,0;24.5395,26.1519,0;24.6771,27.8815,0;22.8237,23.9538,0;21.2118,23.7943,0;24.1022,27.057,0;20.4232,28.5644,0;-1.3647,-1.6316,0;-.3647,-3.3636,0;18.5295,27.3752,0;2.6052,2.5026,0;22.097,26.8526,0;5.6659,10.0034,0;.0014,-1.9976,0;6.256,10.8107,0;13.3375,20.4985,0;12.7474,19.6912,0;7.4363,12.4254,0;8.0264,13.2327,0;11.5671,18.0766,0;10.977,17.2692,0;9.2066,14.8473,0;9.7968,15.6546,0;20.5201,27.5691,0;22.6786,26.0392,0;-.8647,-2.4976,0;.8674,1.5126,0;18.7788,23.3364,0;3.4191,4.0899,0;1.7348,0,0;21.9621,24.4623,0;.8674,-1.4976,0;2.6023,1.5026,0;5.0758,9.1961,0;19.5248,27.4722,0;16.7077,23.6202,0;6.4741,8.174,0;21.9291,28.5765,0;20.9547,25.8712,0;13.9276,21.3058,0;6.8462,11.618,0;12.1572,18.8839,0;8.6165,14.04,0;10.3869,16.4619,0;2.1088,5.0457,0;19.5821,21.9275,0;16.5355,19.7164,0;2.7994,6.8176,0;4.8987,5.2831,0;17.4177,20.9288,0;3.6864,8.0329,0;5.7875,6.4971,0;15.0395,19.8769,0;-.4327,-.2506,0;15.3191,22.4643,0;-.4337,1.2538,0;18.3958,21.2729,0;1.3258,3.9398,0;26.5138,27.1872,0;26.4629,26.5471,0;25.9967,25.8654,0;25.4164,25.5881,0;25.6321,28.2995,0;26.1613,27.934,0;22.6098,22.4765,0;23.1094,22.9221,0;21.1396,22.7255,0;21.7171,22.3882,0;24.588,25.6543,0;24.0581,26.0168,0;24.2231,28.091,0;24.8036,28.3652,0;23.2984,23.7967,0;23.0305,24.4091,0;20.9199,24.2003,0;23.7466,27.4084,0;19.9255,28.5159,0;20.9208,28.6129,0;20.3747,29.0621,0;-.9316,-1.3816,0;-1.7977,-1.8816,0;-1.6147,-1.1986,0;-.7977,-3.6136,0;-.1147,-3.7966,0;.0684,-3.1136,0;18.578,26.8776,0;18.4811,27.8729,0;18.0319,27.3267,0;3.1052,2.5011,0;2.1052,2.504,0;22.5037,27.1434,0;21.6903,26.5618,0;6.0696,9.7083,0;5.2623,10.2985,0;.2514,-2.4306,0;-.2486,-1.5646,0;5.8524,11.1058,0;6.6597,10.5157,0;12.9338,20.7936,0;13.7411,20.2034,0;13.151,19.3961,0;12.3437,19.9862,0;7.8399,12.1303,0;7.0326,12.7204,0;7.6227,13.5277,0;8.4301,12.9376,0;11.1635,18.3716,0;11.9708,17.7815,0;11.3807,16.9742,0;10.5733,17.5643,0;9.6103,14.5522,0;8.803,15.1424,0;9.3931,15.9497,0;10.2004,15.3596,0;20.5686,27.0715,0;22.9694,25.6324,0;-1.2977,-2.7476,0;1.3004,-1.7476,0;3.0346,1.2513,0;4.5787,9.2498,0;19.4763,27.9698,0;19.5733,26.9745,0;
DuplicatesCHEMBL5197277_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197277_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197277_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197277_p7.sdf