CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198620 (2541545)

Formula C₄₂H₅₃FN₆O₇S₂

MW 837.04

InChIKey QDRLQXPFNAHLMJ-NZXRQGFGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 58

Number_Rings 6

Number_Bonds 116

Rotat_Bonds 20

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 13

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 4.82

logP 6.9302

PSA 211.93

MR 230.301

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.40198

PM7_Total_Energy_ev -9877.45912

PM7_Electronic_Energy_ev -131264.81041

PM7_Dipole_Debye 4.82295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.408

PM7_LUMO_Energy_ev -0.916

PM7_COSMO_Area_square_ang 662.35

PM7_COSMO_Volue_cubic_ang 1024.9

PM7_Electron_Affinity_ev 0.916

PM7_Ionization_Energy_ev 8.408

PM7_Energy_Gap_ev 7.492

PM7_Global_Hardness_ev 3.746

PM7_Global_Softness_ev 0.2669514148424987

PM7_Chemical_Potential_ev -4.662

PM7_Electronigativity_ev 4.662

PM7_Back_Donation_Energy_ev -0.9365

PM7_Electrophilicity_ev 2.900993593166044

OPENEYE_Name (2~{S},4~{R})-1-[(2~{S})-2-[5-[2-fluoro-3-methoxy-4-(2-morpholinothiazol-4-yl)phenoxy]pentanoylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

SMILES c1cc(ccc1c2c(ncs2)C)C(C)NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCOc4ccc(c(c4F)OC)c5csc(n5)N6CCOCC6)O

Canonical_SMILES COc1c(F)c(OCCCCC(=O)N[C@@H](C(C)(C)C)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@H](c2ccc(cc2)c2scnc2C)C)O)ccc1c1csc(n1)N1CCOCC1

InChI 1/C42H53FN6O7S2/c1-25(27-10-12-28(13-11-27)37-26(2)44-24-58-37)45-39(52)32-21-29(50)22-49(32)40(53)38(42(3,4)5)47-34(51)9-7-8-18-56-33-15-14-30(36(54-6)35(33)43)31-23-57-41(46-31)48-16-19-55-20-17-48/h10-15,23-25,29,32,38,50H,7-9,16-22H2,1-6H3,(H,45,52)(H,47,51)/f/h45,47H

InChI_3D 1S/C42H53FN6O7S2/c1-25(27-10-12-28(13-11-27)37-26(2)44-24-58-37)45-39(52)32-21-29(50)22-49(32)40(53)38(42(3,4)5)47-34(51)9-7-8-18-56-33-15-14-30(36(54-6)35(33)43)31-23-57-41(46-31)48-16-19-55-20-17-48/h10-15,23-25,29,32,38,50H,7-9,16-22H2,1-6H3,(H,45,52)(H,47,51)/t25-,29+,32-,38+/m0/s1

AuxInfo 1/1/N:31,30,32,33,34,35,37,38,36,4,5,1,2,3,6,23,24,39,26,27,22,25,7,8,40,17,11,9,29,10,15,28,12,21,14,13,16,41,19,20,18,42,56,43,47,44,48,45,46,53,51,49,50,54,52,55,57,58/E:(3,4,5)(10,11)(12,13)(16,17)(19,20)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s1d2;s3;s4d5;s6;d10;d12s13;d7s10;s9;d16;;;;;;;;;s23;s24;s19s22;s22s25;s17;;;;;;s21;s36;s37;s38;s11s31;s20;s32s33s34s41;d8s17;s15d18;s18s23s24;s20s25s28;s19s40;s21s41;d19;d20;d21;s26s27;s29;s13s35;s12s39;s14;s7s18;s8s16;s1;s2;s3;s4;s5;s6;s7;s8;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s47;s48;s53;/rC:13.0805,-13.5917,0;11.3455,-13.5956,0;2.9516,-3.7457,0;13.0782,-12.5865,0;11.3432,-12.5904,0;3.5429,-4.5522,0;.3691,-3.0385,0;11.72,-16.6328,0;12.2141,-14.0911,0;1.9569,-3.8488,0;12.2095,-12.0807,0;3.1354,-5.4711,0;1.5494,-4.7677,0;2.1365,-5.5835,0;1.3691,-3.0398,0;12.2164,-15.0911,0;13.0285,-15.6746,0;.8675,-1.4975,0;11.3361,-8.8327,0;10.2027,-5.7028,0;8.697,-5.733,0;12.3266,-7.187,0;;1.735,0,0;11.9867,-5.6011,0;0,1.0052,0;1.735,1.0052,0;11.3322,-7.0827,0;12.7313,-6.2709,0;13.9784,-15.3618,0;11.2056,-10.333,0;9.8759,-2.7207,0;10.9789,-3.6058,0;8.9908,-3.8236,0;.1466,-5.7837,0;7.7029,-5.8419,0;6.7089,-5.9508,0;5.7148,-6.0597,0;4.7208,-6.1686,0;12.2056,-10.3307,0;10.0937,-4.7088,0;9.9848,-3.7147,0;12.7216,-16.6278,0;1.6773,-2.087,0;.8675,-.4975,0;11.118,-6.1055,0;12.2033,-9.3307,0;9.0997,-4.8177,0;10.4712,-9.3347,0;9.3962,-6.2942,0;9.2883,-6.5394,0;.8675,1.5129,0;13.7582,-4.8538,0;.5547,-4.8708,0;3.7267,-6.2775,0;1.7311,-6.4977,0;.0555,-2.0887,0;11.4067,-15.6784,0;13.5137,-13.8413,0;10.9134,-13.8472,0;3.1543,-3.2887,0;13.5114,-12.3368,0;10.9089,-12.3427,0;4.04,-4.4985,0;.0759,-3.4435,0;11.4277,-17.0385,0;12.8025,-7.3406,0;12.2232,-7.6762,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;11.6921,-5.1971,0;12.3579,-5.2661,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;10.8351,-7.1371,0;13.1649,-6.52,0;14.1348,-15.8367,0;13.822,-14.8869,0;14.4533,-15.2054,0;11.2044,-9.833,0;11.2067,-10.833,0;10.7056,-10.3342,0;9.3789,-2.7751,0;10.373,-2.6662,0;9.8215,-2.2236,0;10.9244,-3.1088,0;11.0333,-4.1028,0;11.4759,-3.5514,0;9.0452,-4.3206,0;8.9363,-3.3266,0;8.4938,-3.8781,0;.603,-5.9878,0;-.3099,-5.5796,0;-.0575,-6.2402,0;7.7574,-6.3389,0;7.6485,-5.3449,0;6.7633,-6.4478,0;6.6544,-5.4538,0;5.7693,-6.5567,0;5.6604,-5.5627,0;4.7752,-6.6657,0;4.6663,-5.6716,0;12.7056,-10.3296,0;10.5908,-4.6543,0;12.6357,-9.0798,0;8.804,-4.4145,0;14.2555,-4.9055,0;

Duplicates CHEMBL5198620

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198620.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198620.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198620.sdf

Formula	C₄₂H₅₃FN₆O₇S₂
MW	837.04
InChIKey	QDRLQXPFNAHLMJ-NZXRQGFGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	58
Number_Rings	6
Number_Bonds	116
Rotat_Bonds	20
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	13
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	4.82
logP	6.9302
PSA	211.93
MR	230.301
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.40198
PM7_Total_Energy_ev	-9877.45912
PM7_Electronic_Energy_ev	-131264.81041
PM7_Dipole_Debye	4.82295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.408
PM7_LUMO_Energy_ev	-0.916
PM7_COSMO_Area_square_ang	662.35
PM7_COSMO_Volue_cubic_ang	1024.9
PM7_Electron_Affinity_ev	0.916
PM7_Ionization_Energy_ev	8.408
PM7_Energy_Gap_ev	7.492
PM7_Global_Hardness_ev	3.746
PM7_Global_Softness_ev	0.2669514148424987
PM7_Chemical_Potential_ev	-4.662
PM7_Electronigativity_ev	4.662
PM7_Back_Donation_Energy_ev	-0.9365
PM7_Electrophilicity_ev	2.900993593166044
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{S})-2-[5-[2-fluoro-3-methoxy-4-(2-morpholinothiazol-4-yl)phenoxy]pentanoylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILES	c1cc(ccc1c2c(ncs2)C)C(C)NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCOc4ccc(c(c4F)OC)c5csc(n5)N6CCOCC6)O
Canonical_SMILES	COc1c(F)c(OCCCCC(=O)N[C@@H](C(C)(C)C)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@H](c2ccc(cc2)c2scnc2C)C)O)ccc1c1csc(n1)N1CCOCC1
InChI	1/C42H53FN6O7S2/c1-25(27-10-12-28(13-11-27)37-26(2)44-24-58-37)45-39(52)32-21-29(50)22-49(32)40(53)38(42(3,4)5)47-34(51)9-7-8-18-56-33-15-14-30(36(54-6)35(33)43)31-23-57-41(46-31)48-16-19-55-20-17-48/h10-15,23-25,29,32,38,50H,7-9,16-22H2,1-6H3,(H,45,52)(H,47,51)/f/h45,47H
InChI_3D	1S/C42H53FN6O7S2/c1-25(27-10-12-28(13-11-27)37-26(2)44-24-58-37)45-39(52)32-21-29(50)22-49(32)40(53)38(42(3,4)5)47-34(51)9-7-8-18-56-33-15-14-30(36(54-6)35(33)43)31-23-57-41(46-31)48-16-19-55-20-17-48/h10-15,23-25,29,32,38,50H,7-9,16-22H2,1-6H3,(H,45,52)(H,47,51)/t25-,29+,32-,38+/m0/s1
AuxInfo	1/1/N:31,30,32,33,34,35,37,38,36,4,5,1,2,3,6,23,24,39,26,27,22,25,7,8,40,17,11,9,29,10,15,28,12,21,14,13,16,41,19,20,18,42,56,43,47,44,48,45,46,53,51,49,50,54,52,55,57,58/E:(3,4,5)(10,11)(12,13)(16,17)(19,20)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s1d2;s3;s4d5;s6;d10;d12s13;d7s10;s9;d16;;;;;;;;;s23;s24;s19s22;s22s25;s17;;;;;;s21;s36;s37;s38;s11s31;s20;s32s33s34s41;d8s17;s15d18;s18s23s24;s20s25s28;s19s40;s21s41;d19;d20;d21;s26s27;s29;s13s35;s12s39;s14;s7s18;s8s16;s1;s2;s3;s4;s5;s6;s7;s8;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s47;s48;s53;/rC:13.0805,-13.5917,0;11.3455,-13.5956,0;2.9516,-3.7457,0;13.0782,-12.5865,0;11.3432,-12.5904,0;3.5429,-4.5522,0;.3691,-3.0385,0;11.72,-16.6328,0;12.2141,-14.0911,0;1.9569,-3.8488,0;12.2095,-12.0807,0;3.1354,-5.4711,0;1.5494,-4.7677,0;2.1365,-5.5835,0;1.3691,-3.0398,0;12.2164,-15.0911,0;13.0285,-15.6746,0;.8675,-1.4975,0;11.3361,-8.8327,0;10.2027,-5.7028,0;8.697,-5.733,0;12.3266,-7.187,0;;1.735,0,0;11.9867,-5.6011,0;0,1.0052,0;1.735,1.0052,0;11.3322,-7.0827,0;12.7313,-6.2709,0;13.9784,-15.3618,0;11.2056,-10.333,0;9.8759,-2.7207,0;10.9789,-3.6058,0;8.9908,-3.8236,0;.1466,-5.7837,0;7.7029,-5.8419,0;6.7089,-5.9508,0;5.7148,-6.0597,0;4.7208,-6.1686,0;12.2056,-10.3307,0;10.0937,-4.7088,0;9.9848,-3.7147,0;12.7216,-16.6278,0;1.6773,-2.087,0;.8675,-.4975,0;11.118,-6.1055,0;12.2033,-9.3307,0;9.0997,-4.8177,0;10.4712,-9.3347,0;9.3962,-6.2942,0;9.2883,-6.5394,0;.8675,1.5129,0;13.7582,-4.8538,0;.5547,-4.8708,0;3.7267,-6.2775,0;1.7311,-6.4977,0;.0555,-2.0887,0;11.4067,-15.6784,0;13.5137,-13.8413,0;10.9134,-13.8472,0;3.1543,-3.2887,0;13.5114,-12.3368,0;10.9089,-12.3427,0;4.04,-4.4985,0;.0759,-3.4435,0;11.4277,-17.0385,0;12.8025,-7.3406,0;12.2232,-7.6762,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;11.6921,-5.1971,0;12.3579,-5.2661,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;10.8351,-7.1371,0;13.1649,-6.52,0;14.1348,-15.8367,0;13.822,-14.8869,0;14.4533,-15.2054,0;11.2044,-9.833,0;11.2067,-10.833,0;10.7056,-10.3342,0;9.3789,-2.7751,0;10.373,-2.6662,0;9.8215,-2.2236,0;10.9244,-3.1088,0;11.0333,-4.1028,0;11.4759,-3.5514,0;9.0452,-4.3206,0;8.9363,-3.3266,0;8.4938,-3.8781,0;.603,-5.9878,0;-.3099,-5.5796,0;-.0575,-6.2402,0;7.7574,-6.3389,0;7.6485,-5.3449,0;6.7633,-6.4478,0;6.6544,-5.4538,0;5.7693,-6.5567,0;5.6604,-5.5627,0;4.7752,-6.6657,0;4.6663,-5.6716,0;12.7056,-10.3296,0;10.5908,-4.6543,0;12.6357,-9.0798,0;8.804,-4.4145,0;14.2555,-4.9055,0;
Duplicates	CHEMBL5198620
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198620.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198620.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198620.sdf