CompChem-Database: details for selected entry

CHEMBL5186734 (2528607)

FormulaC45H59FN8O14S
MW987.07
InChIKeyMIUORFDZHLBJEF-YBOSRDQCNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms128
Number_Heavy_Atoms69
Number_Rings6
Number_Bonds133
Rotat_Bonds28
Unbranched_Chain2
Chiral_Centers9
ONatoms22
HB_Donor10
HB_Acceptor13
OpenEye_HB_Donors10
OpenEye_HB_Acceptors13
Lipinski_HB_Donors10
Lipinski_HB_Acceptors22
Lipinski_Violations3
XLogP30
XLogP-2.73
logP2.4784
PSA332.51
MR247.545
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-582.9313
PM7_Total_Energy_ev-12591.40288
PM7_Electronic_Energy_ev-173517.85142
PM7_Dipole_Debye9.23542
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.505
PM7_LUMO_Energy_ev-1.32
PM7_COSMO_Area_square_ang775.12
PM7_COSMO_Volue_cubic_ang1179.16
PM7_Electron_Affinity_ev1.32
PM7_Ionization_Energy_ev8.505
PM7_Energy_Gap_ev7.185
PM7_Global_Hardness_ev3.5925
PM7_Global_Softness_ev0.2783576896311761
PM7_Chemical_Potential_ev-4.9125
PM7_Electronigativity_ev4.9125
PM7_Back_Donation_Energy_ev-0.898125
PM7_Electrophilicity_ev3.3587552192066807
OPENEYE_Name1-cyclopropyl-6-fluoro-7-[(3~{S})-3-[[(2~{S})-2-[[(2~{S})-4-methyl-2-[[2-[[(2~{S})-2-[[4-[[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]methylsulfamoyl]benzoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]pyrrolidin-1-yl]-4-oxo-quinoline-3-carboxylic acid
SMILESc1cc(ccc1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC2CCN(C2)c3cc4c(cc3F)c(=O)c(cn4C5CC5)C(=O)O)C)CC(C)C)C)S(=O)(=O)NCC6C(C(C(C(O6)C)O)O)O
Canonical_SMILESCC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H]1CCN(C1)c1cc2n(cc(c(=O)c2cc1F)C(=O)O)C1CC1)C)NC(=O)CNC(=O)[C@@H](NC(=O)c1ccc(cc1)S(=O)(=O)NC[C@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)C)C
InChI1/C45H59FN8O14S/c1-21(2)14-32(44(63)50-23(4)42(61)51-26-12-13-53(19-26)34-16-33-29(15-31(34)46)38(57)30(45(64)65)20-54(33)27-8-9-27)52-36(55)18-47-41(60)22(3)49-43(62)25-6-10-28(11-7-25)69(66,67)48-17-35-39(58)40(59)37(56)24(5)68-35/h6-7,10-11,15-16,20-24,26-27,32,35,37,39-40,48,56,58-59H,8-9,12-14,17-19H2,1-5H3,(H,47,60)(H,49,62)(H,50,63)(H,51,61)(H,52,55)(H,64,65)/f/h47,49-52,64H
InChI_3D1S/C45H59FN8O14S/c1-21(2)14-32(44(63)50-23(4)42(61)51-26-12-13-53(19-26)34-16-33-29(15-31(34)46)38(57)30(45(64)65)20-54(33)27-8-9-27)52-36(55)18-47-41(60)22(3)49-43(62)25-6-10-28(11-7-25)69(66,67)48-17-35-39(58)40(59)37(56)24(5)68-35/h6-7,10-11,15-16,20-24,26-27,32,35,37,39-40,48,56,58-59H,8-9,12-14,17-19H2,1-5H3,(H,47,60)(H,49,62)(H,50,63)(H,51,61)(H,52,55)(H,64,65)/t22-,23-,24-,26-,32-,35+,37+,39+,40+/m0/s1
AuxInfo1/1/N:37,38,36,35,34,1,2,22,23,3,4,24,25,41,5,6,40,39,26,13,45,43,42,32,8,28,27,12,7,15,11,44,9,10,33,18,30,14,31,29,20,19,16,21,17,68,50,53,48,52,49,51,47,46,57,66,54,67,65,59,58,55,60,56,64,61,62,63,69/E:(1,2)(6,7)(8,9)(10,11)(64,65)(66,67)/F:37,38,36,35,34,1,2,22,23,3,4,24,25,41,5,6,40,39,26,13,45,43,42,32,8,28,27,12,7,15,11,44,9,10,33,18,30,14,31,29,20,19,16,21,17,68,50,53,48,52,49,51,47,46,57,66,54,67,65,59,58,55,60,64,56,61,62,63,69/E:(1,2)(6,7)(8,9)(10,11)(66,67)/CRV:69.6/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;d6s7;s6;s5d10;s3d4;;s7;d13s14;s8;s15;;;;;;s22;;s24;;s22s23;s24s26;;s29;s29;s30;s31;s32;;;;;s18;s33;;s19s35;s20s36;s21s41;s37s38s41;s9s13s27;s10s25s26;s16s43;s19s28;s20s39;s18s44;s21s42;s40;d14;d16;d17;d18;d19;d20;d21;;;s32s33;s17;s29;s30;s31;s11;s12s53d61d62;s1;s2;s3;s4;s5;s6;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;s48;s49;s50;s51;s52;s53;s64;s65;s66;s67;/rC:-11.5481,8.4868,0;-11.1771,6.7919,0;-12.5301,8.2718,0;-12.159,6.5769,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;-10.8766,7.7458,0;1.7414,1.0089,0;0,1.0089,0;;-12.8405,7.3158,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-9.8997,7.9596,0;4.3437,-.5122,0;-4.645,7.337,0;-2.3289,4.3983,0;-7.2724,7.6483,0;-2.7806,5.835,0;3.6046,3.4343,0;2.9644,4.2025,0;-2.4553,1.8368,0;-1.781,1.0985,0;-.9774,2.5049,0;2.6176,3.2625,0;-1.9585,2.7064,0;-16.4272,2.7273,0;-17.3161,3.1854,0;-15.5829,3.2633,0;-17.3613,4.1896,0;-15.628,4.2675,0;-18.0394,5.8028,0;-4.2826,3.9706,0;-8.4631,8.4113,0;-.8269,6.2627,0;-.0639,7.4535,0;-5.6219,7.1231,0;-15.0974,5.9351,0;-2.0176,7.0257,0;-3.3058,4.1845,0;-8.2492,7.4344,0;-2.9945,6.8118,0;-1.0408,7.2396,0;2.6125,1.5125,0;-.8675,1.5063,0;-9.2261,7.2206,0;-1.6553,3.6593,0;-6.5987,6.9093,0;-3.9713,6.598,0;-3.5197,5.1613,0;-14.7942,6.888,0;2.5983,-1.5053,0;-9.5965,8.9125,0;4.3381,-1.5121,0;-4.3418,8.2899,0;-2.0257,5.3513,0;-6.9692,8.6012,0;-1.8277,5.5318,0;-13.6035,6.125,0;-14.0312,8.0788,0;-16.5175,4.7357,0;5.2125,-.017,0;-15.2444,1.4375,0;-17.837,1.5147,0;-13.8745,3.6427,0;-.8653,-.5013,0;-13.8173,7.1019,0;-11.3958,8.963,0;-10.8397,6.4229,0;-12.8658,8.6423,0;-12.3092,6.1,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-2.8614,2.1285,0;-2.7876,1.4632,0;-2.184,.8025,0;-1.5297,.6662,0;-.4774,2.5077,0;-.9282,3.0025,0;2.1255,3.3511,0;-2.4163,2.9073,0;-16.7306,2.33,0;-17.812,3.2495,0;-15.3918,2.8013,0;-17.8491,4.0797,0;-15.1324,4.2019,0;-18.5004,5.6091,0;-17.5785,5.9966,0;-18.2332,6.2637,0;-4.3896,4.459,0;-4.7711,3.8637,0;-4.1757,3.4822,0;-8.9515,8.3044,0;-7.9747,8.5182,0;-8.57,8.8997,0;-1.3153,6.1558,0;-.3385,6.3697,0;-.7199,5.7743,0;.043,6.965,0;-.1708,7.9419,0;.4245,7.5604,0;-5.7288,7.6116,0;-5.5149,6.6347,0;-14.621,5.7835,0;-15.5739,6.0867,0;-1.9107,6.5373,0;-2.1246,7.5141,0;-3.1988,3.696,0;-8.1423,6.946,0;-3.1014,7.3003,0;-1.1477,7.728,0;-9.3777,6.7441,0;-1.1668,3.7662,0;-6.7503,6.4328,0;-4.1229,6.1215,0;-3.9961,5.3129,0;-15.131,7.2576,0;5.6441,-.2695,0;-15.3946,.9606,0;-18.3247,1.4049,0;-13.5366,3.2741,0;
DuplicatesCHEMBL5186734
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186734.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186734.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186734.sdf