CompChem-Database: details for selected entry

CHEMBL5198335_p7 (2541256)

FormulaC56H72N11O6S
MW1027.32
InChIKeyRLLCZBYYTSDTJQ-QRSJPXFVNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms146
Number_Heavy_Atoms74
Number_Rings7
Number_Bonds152
Rotat_Bonds29
Unbranched_Chain6
Chiral_Centers3
ONatoms17
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors17
Lipinski_Violations4
XLogP30
XLogP6.26
logP7.5201
PSA228.62
MR300.578
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol22.1044
PM7_Total_Energy_ev-11840.04821
PM7_Electronic_Energy_ev-189764.62942
PM7_Dipole_Debye33.64402
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.188
PM7_LUMO_Energy_ev-3.542
PM7_COSMO_Area_square_ang820.67
PM7_COSMO_Volue_cubic_ang1332.48
PM7_Electron_Affinity_ev3.542
PM7_Ionization_Energy_ev10.188
PM7_Energy_Gap_ev6.646
PM7_Global_Hardness_ev3.323
PM7_Global_Softness_ev0.30093289196509176
PM7_Chemical_Potential_ev-6.865
PM7_Electronigativity_ev6.865
PM7_Back_Donation_Energy_ev-0.83075
PM7_Electrophilicity_ev7.0912165212157685
OPENEYE_Name2-[~{N}-[7-[[(1~{S})-1-[(2~{S},4~{R})-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]amino]-7-oxo-heptyl]-5-methoxy-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-dimethyl-ammonium
SMILESc1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(cc4OC)N(CCCCCCC(=O)NC(C(=O)N5CC(CC5C(=O)NCc6ccc(cc6)c7c(ncs7)C)O)C(C)(C)C)CC[NH+](C)C)NC(=O)C=C
Canonical_SMILESC=CC(=O)Nc1cc(Nc2nccc(n2)c2cn(c3c2cccc3)C)c(cc1N(CC[NH+](C)C)CCCCCCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O)OC
InChI1/C56H71N11O6S/c1-10-49(69)60-43-30-44(62-55-57-25-24-42(61-55)41-34-65(8)45-18-15-14-17-40(41)45)48(73-9)31-46(43)66(28-27-64(6)7)26-16-12-11-13-19-50(70)63-52(56(3,4)5)54(72)67-33-39(68)29-47(67)53(71)58-32-37-20-22-38(23-21-37)51-36(2)59-35-74-51/h10,14-15,17-18,20-25,30-31,34-35,39,47,52,68H,1,11-13,16,19,26-29,32-33H2,2-9H3,(H,58,71)(H,60,69)(H,63,70)(H,57,61,62)/p+1/fC56H72N11O6S/h58,60,62-64H/q+1
InChI_3D1S/C56H71N11O6S/c1-10-49(69)60-43-30-44(62-55-57-25-24-42(61-55)41-34-65(8)45-18-15-14-17-40(41)45)48(73-9)31-46(43)66(28-27-64(6)7)26-16-12-11-13-19-50(70)63-52(56(3,4)5)54(72)67-33-39(68)29-47(67)53(71)58-32-37-20-22-38(23-21-37)51-36(2)59-35-74-51/h10,14-15,17-18,20-25,30-31,34-35,39,47,52,68H,1,11-13,16,19,26-29,32-33H2,2-9H3,(H,58,71)(H,60,69)(H,63,70)(H,57,61,62)/p+1/t39-,47+,52-/m1/s1
AuxInfo1/1/N:28,38,39,40,41,43,44,42,45,29,49,50,48,1,2,51,3,8,47,6,7,4,5,9,12,52,54,53,34,10,11,46,35,13,14,26,18,16,37,15,17,24,20,21,19,22,36,23,30,33,25,55,31,32,27,56,57,64,58,63,59,62,65,67,60,66,61,72,68,71,69,70,73,74/E:(3,4,5)(6,7)(20,21)(22,23)/F:m/E:m/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;;d9;;;d3;s4d5;d13s15;s6d7;d8s15;d10;s10;d11s20;s11d21;s9s17;s16;d25;;;d28;s29;;;;;;s31s34;s34s35;s26;;;;;;;;s18;s33;s47;s48;s49;s50;s51;;s53;s32;s39s40s41s55;s12d27;d14s26;d24s27;s13s19s42;s32s35s36;s21s27;s20s30;s31s46;s33s55;s22s52s53;s43s44s54;d30;d31;d32;d33;s37;s23s45;s14s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s29;s34;s34;s35;s35;s36;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s62;s63;s64;s65;s72;s67;/rC:;0,1.0058,0;.868,-.4978,0;3.7822,-17.6118,0;2.7674,-19.0191,0;2.9668,-17.0239,0;1.9521,-18.4312,0;.868,1.5138,0;3.9815,-1.4688,0;3.2602,-4.8629,0;1.9163,-6.351,0;4.292,-2.4247,0;3.2858,.5023,0;6.0314,-19.6868,0;1.736,-.0012,0;3.6783,-18.6064,0;2.6938,-.3125,0;2.0476,-17.4306,0;1.736,1.0058,0;3.5665,-5.8148,0;2.277,-4.6539,0;2.8995,-6.56,0;1.6,-5.3969,0;3.0028,-1.2636,0;4.4894,-19.1913,0;4.49,-20.1913,0;2.6421,-2.9607,0;6.8611,-4.7443,0;6.1919,-5.4875,0;5.2138,-5.2796,0;-.4867,-16.6708,0;-2.3687,-13.9251,0;-1.4664,-12.7194,0;-2.4012,-16.5161,0;-3.4916,-15.3153,0;-1.9062,-15.6473,0;-3.3815,-16.3108,0;3.6821,-20.7806,0;-4.6011,-11.921,0;-4.525,-13.3331,0;-3.1889,-11.8449,0;3.0028,2.268,0;6.3518,-7.1516,0;7.1237,-8.3365,0;-.0472,-5.9321,0;1.2365,-16.8457,0;-.7983,-11.9753,0;-.1303,-11.2312,0;.5378,-10.487,0;1.2058,-9.7429,0;1.8739,-8.9988,0;2.5419,-8.2547,0;4.1884,-7.717,0;5.1668,-7.9235,0;-3.1128,-13.2571,0;-3.857,-12.589,0;3.6239,-3.1754,0;5.4434,-20.4977,0;2.3316,-2.0048,0;2.6938,1.3169,0;-2.5752,-14.9036,0;1.9708,-3.7019,0;4.5447,-6.0227,0;.4254,-16.2608,0;-2.4448,-12.5129,0;3.2099,-7.5106,0;6.1453,-8.13,0;4.9048,-4.3285,0;-.5876,-17.6657,0;-1.4181,-13.6147,0;-1.1559,-13.67,0;-5.1315,-16.3188,0;.6219,-5.189,0;5.4387,-18.8759,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.2385,-17.4074,0;2.7176,-19.5166,0;3.0188,-16.5266,0;1.4966,-18.6375,0;.868,2.0138,0;4.3155,-1.0968,0;3.5953,-4.4918,0;1.5828,-6.7235,0;4.7814,-2.5273,0;3.7858,.5023,0;6.5314,-19.6859,0;7.3501,-4.8483,0;6.7066,-4.2688,0;6.3465,-5.963,0;-2.5539,-16.9922,0;-1.9435,-16.7173,0;-3.648,-14.8404,0;-3.9801,-15.4215,0;-1.5722,-15.2752,0;-3.4319,-16.8082,0;3.9767,-21.1846,0;3.3874,-20.3766,0;3.2781,-21.0753,0;-4.2671,-11.5489,0;-4.9351,-12.293,0;-4.9732,-11.587,0;-4.8971,-12.9991,0;-4.153,-13.6672,0;-4.859,-13.7052,0;-2.8169,-12.1789,0;-3.561,-11.5109,0;-2.8549,-11.4728,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;5.8626,-7.0483,0;6.841,-7.2548,0;6.455,-6.6623,0;7.227,-7.8473,0;7.0205,-8.8257,0;7.613,-8.4397,0;.3244,-6.2667,0;-.4188,-5.5976,0;-.3818,-6.3037,0;.9441,-17.2512,0;1.529,-16.4401,0;-1.1704,-11.6413,0;-.4263,-12.3093,0;-.5023,-10.8972,0;.2418,-11.5652,0;.1657,-10.153,0;.9098,-10.8211,0;.8338,-9.4089,0;1.5779,-10.0769,0;1.5018,-8.6648,0;2.2459,-9.3328,0;2.914,-8.5887,0;2.1698,-7.9207,0;4.2916,-7.2278,0;4.0852,-8.2063,0;5.2701,-7.4343,0;5.0636,-8.4127,0;-3.4469,-13.6291,0;1.482,-3.5965,0;4.6992,-6.4983,0;.4759,-15.7634,0;-2.6,-12.0376,0;-5.3795,-16.753,0;6.0421,-8.6192,0;
DuplicatesCHEMBL5198335_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198335_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198335_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198335_p7.sdf