CompChem-Database: details for selected entry

CHEMBL5185255 (2527016)

FormulaC45H58FN7O13S
MW956.05
InChIKeyYXZRNAXNPBSYGO-YDWNQLCKNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms125
Number_Heavy_Atoms67
Number_Rings6
Number_Bonds130
Rotat_Bonds29
Unbranched_Chain2
Chiral_Centers9
ONatoms20
HB_Donor10
HB_Acceptor12
OpenEye_HB_Donors10
OpenEye_HB_Acceptors12
Lipinski_HB_Donors10
Lipinski_HB_Acceptors20
Lipinski_Violations3
XLogP30
XLogP-1.74
logP1.998
PSA323.49
MR244.533
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-545.71688
PM7_Total_Energy_ev-12096.47062
PM7_Electronic_Energy_ev-161442.91667
PM7_Dipole_Debye7.94475
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.496
PM7_LUMO_Energy_ev-0.863
PM7_COSMO_Area_square_ang831.63
PM7_COSMO_Volue_cubic_ang1143.41
PM7_Electron_Affinity_ev0.863
PM7_Ionization_Energy_ev8.496
PM7_Energy_Gap_ev7.633
PM7_Global_Hardness_ev3.8165
PM7_Global_Softness_ev0.26202017555351764
PM7_Chemical_Potential_ev-4.6795
PM7_Electronigativity_ev4.6795
PM7_Back_Donation_Energy_ev-0.954125
PM7_Electrophilicity_ev2.868822252063409
OPENEYE_Name1-cyclopropyl-6-fluoro-7-[(3~{S})-3-[[[(2~{S})-2-[[(2~{S})-4-methyl-2-[[2-[[(2~{S})-2-[[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanylbenzoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]methyl]pyrrolidin-1-yl]-4-oxo-quinoline-3-carboxylic acid
SMILESc1cc(ccc1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC2CCN(C2)c3cc4c(cc3F)c(=O)c(cn4C5CC5)C(=O)O)C)CC(C)C)C)SC6C(C(C(C(O6)CO)O)O)O
Canonical_SMILESOC[C@H]1O[C@@H](Sc2ccc(cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NC[C@@H]2CCN(C2)c2cc3n(cc(c(=O)c3cc2F)C(=O)O)C2CC2)C)CC(C)C)C)[C@@H]([C@H]([C@H]1O)O)O
InChI1/C45H58FN7O13S/c1-21(2)13-31(51-35(55)17-48-41(61)22(3)49-42(62)25-5-9-27(10-6-25)67-45-39(59)38(58)37(57)34(20-54)66-45)43(63)50-23(4)40(60)47-16-24-11-12-52(18-24)33-15-32-28(14-30(33)46)36(56)29(44(64)65)19-53(32)26-7-8-26/h5-6,9-10,14-15,19,21-24,26,31,34,37-39,45,54,57-59H,7-8,11-13,16-18,20H2,1-4H3,(H,47,60)(H,48,61)(H,49,62)(H,50,63)(H,51,55)(H,64,65)/f/h47-51,64H
InChI_3D1S/C45H58FN7O13S/c1-21(2)13-31(51-35(55)17-48-41(61)22(3)49-42(62)25-5-9-27(10-6-25)67-45-39(59)38(58)37(57)34(20-54)66-45)43(63)50-23(4)40(60)47-16-24-11-12-52(18-24)33-15-32-28(14-30(33)46)36(56)29(44(64)65)19-53(32)26-7-8-26/h5-6,9-10,14-15,19,21-24,26,31,34,37-39,45,54,57-59H,7-8,11-13,16-18,20H2,1-4H3,(H,47,60)(H,48,61)(H,49,62)(H,50,63)(H,51,55)(H,64,65)/t22-,23-,24-,31-,34+,37-,38-,39+,45-/m0/s1
AuxInfo1/1/N:36,37,34,35,1,2,22,23,3,4,24,25,41,5,6,39,38,26,13,40,45,42,43,27,8,28,12,7,15,11,44,9,10,32,18,14,30,29,31,20,19,16,21,17,33,66,50,49,48,52,51,47,46,65,56,53,63,62,64,58,57,54,59,55,61,60,67/E:(1,2)(5,6)(7,8)(9,10)(64,65)/F:36,37,34,35,1,2,22,23,3,4,24,25,41,5,6,39,38,26,13,40,45,42,43,27,8,28,12,7,15,11,44,9,10,32,18,14,30,29,31,20,19,16,21,17,33,66,50,49,48,52,51,47,46,65,56,53,63,62,64,58,57,54,59,61,55,60,67/E:(1,2)(5,6)(7,8)(9,10)/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;d6s7;s6;s5d10;s3d4;;s7;d13s14;s8;s15;;;;;;s22;;s24;;s24s26;s22s23;;s29;s29;s30;s31;;;;;s18;s27;s32;;s19s34;s20s35;s21s41;s36s37s41;s9s13s28;s10s25s26;s16s42;s19s38;s20s39;s18s44;s21s43;d14;d16;d17;d18;d19;d20;d21;s32s33;s17;s29;s30;s31;s40;s11;s12s33;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;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;s48;s49;s50;s51;s52;s61;s62;s63;s64;s65;/rC:-8.5241,14.0457,0;-8.153,12.3508,0;-9.506,13.8307,0;-9.135,12.1358,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;-7.8526,13.3046,0;1.7414,1.0089,0;0,1.0089,0;;-9.8165,12.8747,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-6.8757,13.5185,0;4.3437,-.5122,0;-3.6307,9.7595,0;-5.0113,12.0165,0;-1.7983,6.066,0;-3.942,7.1322,0;3.6046,3.4343,0;2.9644,4.2025,0;-2.4553,1.8368,0;-1.781,1.0985,0;-.9774,2.5049,0;-1.9585,2.7064,0;2.6176,3.2625,0;-12.8365,14.4652,0;-13.4528,13.6776,0;-11.8455,14.331,0;-13.0742,12.7464,0;-11.467,13.3998,0;-5.4391,13.9702,0;-3.752,5.6382,0;-6.3234,8.6581,0;-7.0864,7.4674,0;-3.8445,10.7364,0;-1.4279,4.374,0;-13.0162,10.9974,0;-5.1327,7.8951,0;-5.2252,12.9933,0;-2.7752,5.8521,0;-4.1558,8.109,0;-6.1096,7.6813,0;2.6125,1.5125,0;-.8675,1.5063,0;-6.2021,12.7795,0;-4.0584,11.7133,0;-1.1247,5.3269,0;-4.3697,9.0859,0;-2.989,6.8289,0;2.5983,-1.5053,0;-6.5725,14.4714,0;4.3381,-1.5121,0;-2.6777,9.4563,0;-5.7504,11.3428,0;-1.4951,7.0189,0;-4.681,6.4585,0;-12.0794,12.6028,0;5.2125,-.017,0;-12.301,16.1312,0;-14.6241,14.9778,0;-10.868,14.542,0;-12.9831,9.9979,0;-.8653,-.5013,0;-10.7933,12.6608,0;-8.3718,14.5219,0;-7.8157,11.9818,0;-9.8418,14.2012,0;-9.2852,11.6589,0;.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;-2.4163,2.9073,0;2.1255,3.3511,0;-13.2783,14.6994,0;-13.8765,13.4121,0;-11.865,14.8306,0;-13.5633,12.6424,0;-11.044,13.6665,0;-5.9275,13.8633,0;-4.9506,14.0771,0;-5.546,14.4586,0;-3.6451,5.1498,0;-3.859,6.1266,0;-4.2405,5.5313,0;-5.835,8.7651,0;-6.8119,8.5512,0;-6.4304,9.1466,0;-7.1934,7.9558,0;-6.9795,6.979,0;-7.5748,7.3605,0;-4.333,10.6295,0;-3.3561,10.8433,0;-1.9043,4.5256,0;-.9514,4.2224,0;-13.516,10.9808,0;-12.5165,11.0139,0;-5.2396,8.3836,0;-5.0258,7.4067,0;-4.7368,13.1003,0;-2.6682,5.3637,0;-3.6674,8.216,0;-6.0026,7.1928,0;-6.3537,12.303,0;-3.6889,12.0501,0;-.6362,5.4338,0;-4.8462,9.2375,0;-2.6195,7.1658,0;5.6441,-.2695,0;-12.6367,16.5017,0;-15.1131,14.8738,0;-10.715,15.018,0;-13.4076,9.7337,0;
DuplicatesCHEMBL5185255
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185255.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185255.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185255.sdf