CompChem-Database: details for selected entry

CHEMBL5185933_p0 (2527757)

FormulaC53H67FN6O5S
MW919.21
InChIKeyJFVFMKGVYFTATE-IOTDILELNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms133
Number_Heavy_Atoms66
Number_Rings7
Number_Bonds139
Rotat_Bonds24
Unbranched_Chain9
Chiral_Centers4
ONatoms11
HB_Donor4
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors7
Lipinski_HB_Donors4
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP9.41
logP10.7589
PSA174.02
MR267.217
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-199.20795
PM7_Total_Energy_ev-10651.4846
PM7_Electronic_Energy_ev-144500.6824
PM7_Dipole_Debye7.4666
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.269
PM7_LUMO_Energy_ev-1.063
PM7_COSMO_Area_square_ang816.76
PM7_COSMO_Volue_cubic_ang1176.09
PM7_Electron_Affinity_ev1.063
PM7_Ionization_Energy_ev8.269
PM7_Energy_Gap_ev7.206
PM7_Global_Hardness_ev3.603
PM7_Global_Softness_ev0.2775464890369137
PM7_Chemical_Potential_ev-4.666
PM7_Electronigativity_ev4.666
PM7_Back_Donation_Energy_ev-0.90075
PM7_Electrophilicity_ev3.021309464335276
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-2-[7-[4-[[(2~{R})-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanoyl]amino]phenoxy]heptylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESc1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NCCCCCCCOc4ccc(cc4)NC(=O)C(C5CCC(CC5)c6ccnc7c6cc(cc7)F)C)O
Canonical_SMILESO[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NCCCCCCCOc1ccc(cc1)NC(=O)[C@@H]([C@@H]1CC[C@@H](CC1)c1ccnc2c1cc(F)cc2)C)C(=O)NCc1ccc(cc1)c1scnc1C
InChI1/C53H67FN6O5S/c1-34(37-15-17-38(18-16-37)44-25-27-55-46-24-19-40(54)29-45(44)46)50(62)59-41-20-22-43(23-21-41)65-28-10-8-6-7-9-26-56-49(53(3,4)5)52(64)60-32-42(61)30-47(60)51(63)57-31-36-11-13-39(14-12-36)48-35(2)58-33-66-48/h11-14,19-25,27,29,33-34,37-38,42,47,49,56,61H,6-10,15-18,26,28,30-32H2,1-5H3,(H,57,63)(H,59,62)/f/h57,59H
InChI_3D1S/C53H67FN6O5S/c1-34(37-15-17-38(18-16-37)44-25-27-55-46-24-19-40(54)29-45(44)46)50(62)59-41-20-22-43(23-21-41)65-28-10-8-6-7-9-26-56-49(53(3,4)5)52(64)60-32-42(61)30-47(60)51(63)57-31-36-11-13-39(14-12-36)48-35(2)58-33-66-48/h11-14,19-25,27,29,33-34,37-38,42,47,49,56,61H,6-10,15-18,26,28,30-32H2,1-5H3,(H,57,63)(H,59,62)/t34-,37-,38+,42-,47+,49-/m1/s1
AuxInfo1/1/N:39,38,40,41,42,44,45,46,47,48,3,4,1,2,30,31,28,29,10,6,7,8,9,5,11,49,13,50,12,32,43,33,14,52,24,18,36,34,16,22,20,37,21,17,15,19,35,23,51,27,25,26,53,65,54,59,58,55,57,56,63,62,60,61,64,66/E:(3,4,5)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/F:m/E:m/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d6;s7;d5;;;d11;;s12;s1d2;s11d15;s3d4;s5s15;s6d7;s8d9;s10d12;s16;d23;;;;;;s28;s29;;;s17s28s29;s25s32;s30s31;s32s33;s24;;;;;s18;;s44;s44;s45;s46;s47;s48;s26;s27s36s39;s40s41s42s51;s13d19;d14s24;s26s33s35;s20s27;s25s43;s49s51;d25;d26;d27;s37;s21s50;s22;s14s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s52;s57;s58;s59;s63;/rC:11.888,-15.7654,0;10.4953,-14.7307,0;12.4875,-14.9585,0;11.0948,-13.9238,0;.8707,1.5185,0;6.8482,-6.5627,0;6.863,-4.8277,0;7.8534,-6.5712,0;7.8682,-4.8363,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;3.4848,1.0014,0;9.7812,-17.9848,0;1.7371,0,0;10.895,-15.6474,0;2.6039,-.5053,0;12.0939,-14.0336,0;1.7414,1.0089,0;6.3581,-5.691,0;8.3685,-5.7081,0;;10.2986,-16.4501,0;9.2987,-16.4364,0;14.28,-12.5432,0;14.7966,-9.9591,0;4.8656,-4.8122,0;2.2474,-2.4417,0;3.5838,-1.3352,0;2.8885,-3.216,0;4.2249,-2.1095,0;15.6109,-12.419,0;16.2872,-10.9448,0;2.5983,-1.5053,0;14.8763,-11.7405,0;3.8805,-3.0538,0;16.4832,-11.927,0;8.7209,-15.6202,0;3.8571,-5.8037,0;16.3187,-7.3739,0;14.9496,-7.7283,0;16.6731,-8.743,0;12.6902,-13.2309,0;11.3389,-9.1976,0;11.8315,-10.0678,0;10.8463,-8.3273,0;12.7017,-9.5752,0;10.3536,-7.4571,0;13.572,-9.0826,0;9.861,-6.5868,0;15.304,-9.0973,0;3.8656,-4.8037,0;15.8113,-8.2356,0;2.6125,1.5125,0;8.9787,-17.3853,0;15.2892,-10.8293,0;5.3582,-5.6825,0;13.2866,-12.4281,0;14.4422,-8.59,0;14.677,-13.4611,0;13.7966,-9.9506,0;5.3729,-3.9505,0;18.1537,-11.4056,0;9.3684,-5.7166,0;-.8653,-.5013,0;10.6005,-17.4037,0;12.0858,-16.2246,0;9.9985,-14.6738,0;12.984,-15.0175,0;10.8949,-13.4655,0;.8707,2.0185,0;6.5939,-6.9932,0;6.6161,-4.393,0;8.0984,-7.0071,0;8.1206,-4.4047,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;3.9191,1.2491,0;9.775,-18.4848,0;1.8166,-2.1881,0;1.9232,-2.8223,0;4.0182,-1.0876,0;3.4149,-.8646,0;2.4534,-3.4623,0;3.0546,-3.6876,0;4.6572,-2.3606,0;4.548,-1.7279,0;15.9003,-12.8267,0;15.2354,-12.7491,0;16.2927,-10.4448,0;16.785,-10.8983,0;2.1066,-1.4148,0;14.4455,-11.4868,0;4.3725,-3.1428,0;16.6816,-12.3859,0;8.3128,-15.9091,0;9.129,-15.3313,0;8.4321,-15.2121,0;4.3571,-5.8079,0;3.3571,-5.7994,0;3.8528,-6.3036,0;16.7495,-7.6275,0;16.5723,-6.943,0;15.8878,-7.1202,0;15.2033,-7.2974,0;14.6959,-8.1591,0;14.5187,-7.4746,0;16.4194,-9.1738,0;16.9267,-8.3121,0;17.1039,-8.9966,0;13.0916,-13.529,0;12.2889,-12.9327,0;10.9037,-9.4439,0;11.774,-8.9513,0;11.3964,-10.3141,0;12.0778,-10.503,0;11.2814,-8.081,0;10.4111,-8.5736,0;12.948,-10.0103,0;12.4554,-9.1401,0;10.7888,-7.2108,0;9.9185,-7.7034,0;13.8183,-9.5177,0;13.3257,-8.6475,0;10.2962,-6.3405,0;9.4259,-6.8331,0;15.7348,-9.351,0;3.3656,-4.7994,0;5.1045,-6.1133,0;13.0881,-11.9692,0;14.4465,-8.09,0;18.5214,-11.7445,0;
DuplicatesCHEMBL5185933_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185933_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185933_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185933_p0.sdf