CompChem-Database: details for selected entry

CHEMBL5197268_p7 (2540130)

FormulaC48H63ClF3N6O9S
MW992.57
InChIKeyPHIKQSIJKVZVDY-XPWANFAONA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms131
Number_Heavy_Atoms68
Number_Rings5
Number_Bonds135
Rotat_Bonds30
Unbranched_Chain2
Chiral_Centers4
ONatoms15
HB_Donor7
HB_Acceptor10
OpenEye_HB_Donors7
OpenEye_HB_Acceptors10
Lipinski_HB_Donors7
Lipinski_HB_Acceptors15
Lipinski_Violations4
XLogP30
XLogP5.97
logP4.3836
PSA238.44
MR254.781
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-342.62251
PM7_Total_Energy_ev-12356.47447
PM7_Electronic_Energy_ev-165163.90133
PM7_Dipole_Debye23.6506
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.592
PM7_LUMO_Energy_ev-3.64
PM7_COSMO_Area_square_ang852.95
PM7_COSMO_Volue_cubic_ang1161.1
PM7_Electron_Affinity_ev3.64
PM7_Ionization_Energy_ev10.592
PM7_Energy_Gap_ev6.952
PM7_Global_Hardness_ev3.476
PM7_Global_Softness_ev0.28768699654775604
PM7_Chemical_Potential_ev-7.116
PM7_Electronigativity_ev7.116
PM7_Back_Donation_Energy_ev-0.869
PM7_Electrophilicity_ev7.2838688147295745
OPENEYE_Name(~{R})-[3-[[3-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-6,6-dimethyl-5,7-dihydro-4~{H}-benzothiophen-2-yl]carbamoyl]phenyl]methyl-(1-ethylpropyl)-[2-[methyl-[4-[methyl-[(2~{S},3~{R},4~{S},5~{R})-2,3,4,5,6-pentahydroxyhexyl]amino]-4-oxo-butanoyl]amino]ethyl]ammonium
SMILESc1cc(cc(c1)C[NH+](CCN(C(=O)CCC(=O)N(C)CC(C(C(C(CO)O)O)O)O)C)C(CC)CC)C(=O)Nc2c(c3c(s2)CC(CC3)(C)C)C(=O)c4cnn(c4)c5ccc(c(c5)C(F)(F)F)Cl
Canonical_SMILESOC[C@H]([C@@H]([C@@H]([C@H](CN(C(=O)CCC(=O)N(CC[N@H+](C(CC)CC)Cc1cccc(c1)C(=O)Nc1sc2c(c1C(=O)c1cnn(c1)c1ccc(c(c1)C(F)(F)F)Cl)CCC(C2)(C)C)C)C)O)O)O)O
InChI1/C48H62ClF3N6O9S/c1-7-31(8-2)57(19-18-55(5)39(62)14-15-40(63)56(6)26-36(60)43(65)44(66)37(61)27-59)24-28-10-9-11-29(20-28)45(67)54-46-41(33-16-17-47(3,4)22-38(33)68-46)42(64)30-23-53-58(25-30)32-12-13-35(49)34(21-32)48(50,51)52/h9-13,20-21,23,25,31,36-37,43-44,59-61,65-66H,7-8,14-19,22,24,26-27H2,1-6H3,(H,54,67)/p+1/fC48H63ClF3N6O9S/h54,57H/q+1
InChI_3D1S/C48H62ClF3N6O9S/c1-7-31(8-2)57(19-18-55(5)39(62)14-15-40(63)56(6)26-36(60)43(65)44(66)37(61)27-59)24-28-10-9-11-29(20-28)45(67)54-46-41(33-16-17-47(3,4)22-38(33)68-46)42(64)30-23-53-58(25-30)32-12-13-35(49)34(21-32)48(50,51)52/h9-13,20-21,23,25,31,36-37,43-44,59-61,65-66H,7-8,14-19,22,24,26-27H2,1-6H3,(H,54,67)/p+1/t36-,37+,43+,44-/m0/s1
AuxInfo1/1/N:30,31,28,29,32,33,37,38,1,3,2,4,5,35,36,24,26,39,40,6,7,25,8,34,9,41,42,14,10,11,43,16,13,15,17,44,45,18,22,23,12,20,46,47,21,19,27,48,68,64,65,66,49,51,52,53,54,50,59,60,61,57,58,55,62,63,56,67/E:(1,2)(3,4)(7,8)(50,51,52)/F:m/E:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOOOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;s2d6;s8d9;;s12;d3s6;s7;s4d7;s5d15;d13;d12;s11s12;s10;;;s13;s18;s24;s25s26;s27;s27;;;;;s14;s22;s23s35;s30;s31;;s39;;;s37s38;s41;s42;s44;s45s46;s15;d8;s9s16s49;s19s21;s22s32s39;s23s33s41;s34s40s43;d20;d21;d22;d23;s42;s44;s45;s46;s47;s48;s48;s48;s18s19;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s24;s24;s25;s25;s26;s26;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s47;s51;s59;s60;s61;s62;s63;s54;/rC:-4.3641,-3.6893,0;-3.369,-3.5903,0;-4.7754,-4.6065,0;2.4712,2.238,0;3.4277,2.5473,0;-3.1923,-5.3164,0;3.0051,.5871,0;-.3065,.9518,0;1.0015,0,0;-2.781,-4.3992,0;;.1208,-2.4079,0;1.1057,-2.6186,0;-4.1916,-5.4247,0;3.9615,.8964,0;2.2648,1.2595,0;4.1777,1.8781,0;1.2097,-3.6202,0;-.3838,-3.2795,0;-.5888,-.8082,0;-1.7863,-4.2958,0;-8.156,-5.7117,0;-10.8934,-4.4842,0;1.9177,-2.035,0;2.1255,-4.0359,0;2.8325,-2.4405,0;2.9364,-3.4409,0;4.6183,-2.9574,0;3.7077,-5.0118,0;-3.0827,-7.8398,0;-5.2226,-10.1681,0;-8.8647,-7.2921,0;-10.1847,-2.9038,0;-4.9076,-7.0215,0;-9.0685,-5.3025,0;-9.9809,-4.8934,0;-3.9951,-7.4307,0;-4.8135,-9.2556,0;-7.1417,-7.1156,0;-6.2292,-7.5248,0;-11.9078,-3.0802,0;-16.4701,-1.0344,0;-4.4043,-8.3431,0;-12.8202,-2.6711,0;-15.5576,-1.4436,0;-13.7327,-2.2619,0;-14.6451,-1.8528,0;4.7017,.2241,0;.5008,1.5426,0;1.3133,.9518,0;-1.3785,-3.3828,0;-8.0541,-6.7065,0;-10.9953,-3.4894,0;-5.3168,-7.934,0;-1.5832,-.7024,0;-1.1995,-5.1056,0;-7.3454,-5.126,0;-11.704,-5.0698,0;-17.3825,-.6253,0;-12.4111,-1.7586,0;-15.9668,-2.3561,0;-14.1418,-3.1744,0;-14.236,-.9403,0;5.3741,.9643,0;4.0294,-.5162,0;5.442,-.4483,0;.2891,-4.0286,0;5.1292,2.1857,0;-4.6563,-3.2836,0;-3.1644,-3.134,0;-5.2729,-4.656,0;2.0997,2.5725,0;3.5309,3.0365,0;-2.8983,-5.7208,0;2.8997,.0984,0;-.7821,1.1061,0;1.2949,-.4049,0;1.5591,-1.6866,0;2.1976,-1.6207,0;2.4854,-4.3829,0;1.8446,-4.4495,0;2.9532,-1.9553,0;3.3313,-2.4755,0;4.4801,-2.4769,0;4.7564,-3.4379,0;5.0988,-2.8192,0;4.1565,-4.7914,0;3.2589,-5.2322,0;3.9281,-5.4606,0;-3.2872,-8.2961,0;-2.8781,-7.3836,0;-2.6264,-8.0444,0;-5.6788,-9.9635,0;-4.7664,-10.3726,0;-5.4272,-10.6243,0;-9.1575,-6.8868,0;-8.5719,-7.6974,0;-9.27,-7.5849,0;-9.8919,-3.3091,0;-10.4775,-2.4985,0;-9.7794,-2.6109,0;-4.4514,-7.2261,0;-5.3638,-6.8169,0;-8.8639,-4.8463,0;-9.2731,-5.7588,0;-10.1855,-5.3496,0;-9.7764,-4.4371,0;-4.4514,-7.2261,0;-3.7905,-6.9744,0;-4.3572,-9.4602,0;-5.2697,-9.051,0;-6.9371,-6.6594,0;-7.3463,-7.5719,0;-6.4338,-7.981,0;-6.0246,-7.0686,0;-12.1123,-3.5365,0;-11.7032,-2.624,0;-16.2655,-.5782,0;-16.6746,-1.4907,0;-3.9481,-8.5477,0;-13.0248,-3.1273,0;-15.353,-.9874,0;-13.5281,-1.8057,0;-14.8497,-2.309,0;-1.6719,-2.9779,0;-17.4335,-.1279,0;-11.9137,-1.7077,0;-16.4642,-2.407,0;-13.849,-3.5797,0;-14.5288,-.535,0;-5.5213,-8.3902,0;
DuplicatesCHEMBL5197268_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197268_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197268_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197268_p7.sdf