CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185085 (2526840)

Formula C₄₂H₅₄N₆O₆S₂

MW 803.05

InChIKey KVWBZQOYYUGPRL-NKLPNJHNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 56

Number_Rings 6

Number_Bonds 115

Rotat_Bonds 20

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 12

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.32

logP 7.1726

PSA 202.7

MR 228.658

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.37076

PM7_Total_Energy_ev -9130.66787

PM7_Electronic_Energy_ev -118779.61569

PM7_Dipole_Debye 4.60449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.131

PM7_LUMO_Energy_ev -0.909

PM7_COSMO_Area_square_ang 664.72

PM7_COSMO_Volue_cubic_ang 1009.14

PM7_Electron_Affinity_ev 0.909

PM7_Ionization_Energy_ev 8.131

PM7_Energy_Gap_ev 7.222

PM7_Global_Hardness_ev 3.611

PM7_Global_Softness_ev 0.27693159789531985

PM7_Chemical_Potential_ev -4.52

PM7_Electronigativity_ev 4.52

PM7_Back_Donation_Energy_ev -0.90275

PM7_Electrophilicity_ev 2.8289116588202714

OPENEYE_Name (2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-[6-[4-(2-morpholinothiazol-4-yl)phenoxy]hexanoylamino]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)CCCCCOc4ccc(cc4)c5csc(n5)N6CCOCC6)O

Canonical_SMILES O[C@H]1CN([C@@H](C1)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C)C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCOc1ccc(cc1)c1csc(n1)N1CCOCC1

InChI 1/C42H54N6O6S2/c1-27(29-10-12-31(13-11-29)37-28(2)43-26-56-37)44-39(51)35-23-32(49)24-48(35)40(52)38(42(3,4)5)46-36(50)9-7-6-8-20-54-33-16-14-30(15-17-33)34-25-55-41(45-34)47-18-21-53-22-19-47/h10-17,25-27,32,35,38,49H,6-9,18-24H2,1-5H3,(H,44,51)(H,46,50)/f/h44,46H

InChI_3D 1S/C42H54N6O6S2/c1-27(29-10-12-31(13-11-29)37-28(2)43-26-56-37)44-39(51)35-23-32(49)24-48(35)40(52)38(42(3,4)5)46-36(50)9-7-6-8-20-54-33-16-14-30(15-17-33)34-25-55-41(45-34)47-18-21-53-22-19-47/h10-17,25-27,32,35,38,49H,6-9,18-24H2,1-5H3,(H,44,51)(H,46,50)/t27-,32+,35-,38+/m0/s1

AuxInfo 1/1/N:31,30,32,33,34,37,36,38,35,5,6,1,2,3,4,7,8,23,24,39,26,27,22,25,9,10,40,17,13,11,12,29,14,15,28,21,16,41,19,20,18,42,43,47,44,48,45,46,53,51,49,50,52,54,55,56/E:(3,4,5)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s3d4;s1d2;s5d6;s7d8;d9s11;s12;d16;;;;;;;;;s23;s24;s19s22;s22s25;s17;;;;;s21;s35;s36;s37;s38;s13s31;s20;s32s33s34s41;d10s17;s15d18;s18s23s24;s20s25s28;s19s40;s21s41;d19;d20;d21;s26s27;s29;s14s39;s9s18;s10s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;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;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s47;s48;s53;/rC:13.1254,-10.3785,0;13.4897,-12.0749,0;2.9511,-3.7414,0;1.5475,-4.7612,0;12.1426,-10.5896,0;12.5069,-12.2859,0;3.542,-4.5546,0;2.1383,-5.5745,0;.3691,-3.0385,0;16.3828,-11.0775,0;1.9569,-3.8488,0;13.794,-11.1222,0;11.8284,-11.5444,0;3.1386,-5.4753,0;1.3691,-3.0398,0;14.7717,-10.9122,0;15.1737,-9.9966,0;.8675,-1.4975,0;8.8327,-13.0736,0;5.5336,-12.6302,0;5.2435,-11.1524,0;7.4347,-14.3908,0;;1.735,0,0;5.8127,-14.3952,0;0,1.0052,0;1.735,1.0052,0;7.1217,-13.4411,0;6.6253,-14.9807,0;14.6703,-9.1325,0;10.3274,-12.8896,0;2.55,-12.9437,0;3.649,-13.8337,0;3.44,-11.8447,0;5.139,-10.1579,0;5.0345,-9.1633,0;4.9299,-8.1688,0;4.8254,-7.1743,0;4.7209,-6.1798,0;10.1174,-11.9119,0;4.539,-12.7347,0;3.5445,-12.8392,0;16.1698,-10.0987,0;1.6773,-2.087,0;.8675,-.4975,0;6.1213,-13.4392,0;9.1397,-12.1219,0;4.4345,-11.7402,0;9.5034,-13.8153,0;5.9403,-11.7166,0;6.1571,-11.5591,0;.8675,1.5129,0;5.4585,-16.2849,0;3.7263,-6.2843,0;.0555,-2.0887,0;15.5144,-11.5822,0;13.2796,-9.9029,0;13.8256,-12.4452,0;3.1538,-3.2844,0;1.0501,-4.8128,0;11.8083,-10.2178,0;12.3548,-12.7623,0;4.0391,-4.5009,0;1.9336,-6.0306,0;.0759,-3.4435,0;16.8404,-11.2791,0;7.6857,-14.8232,0;7.8908,-14.1859,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;5.3554,-14.193,0;5.5642,-14.829,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;7.0694,-12.9438,0;6.9608,-15.3515,0;15.1024,-8.8808,0;14.2383,-9.3841,0;14.4187,-8.7004,0;9.8385,-12.9946,0;10.8162,-12.7846,0;10.4324,-13.3784,0;2.4977,-12.4465,0;2.6023,-13.441,0;2.0527,-12.996,0;3.1518,-13.886,0;4.1463,-13.7815,0;3.7013,-14.331,0;3.9372,-11.7924,0;2.9427,-11.897,0;3.3877,-11.3474,0;4.6417,-10.2101,0;5.6363,-10.1056,0;4.5372,-9.2156,0;5.5317,-9.1111,0;4.4327,-8.2211,0;5.4272,-8.1165,0;4.3281,-7.2266,0;5.3227,-7.122,0;4.6686,-5.6825,0;5.2181,-6.1275,0;10.0124,-11.423,0;4.5913,-13.2319,0;8.8043,-11.751,0;3.9777,-11.5368,0;5.6145,-16.7599,0;

Duplicates CHEMBL5185085

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185085.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185085.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185085.sdf

Formula	C₄₂H₅₄N₆O₆S₂
MW	803.05
InChIKey	KVWBZQOYYUGPRL-NKLPNJHNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	56
Number_Rings	6
Number_Bonds	115
Rotat_Bonds	20
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	12
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.32
logP	7.1726
PSA	202.7
MR	228.658
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.37076
PM7_Total_Energy_ev	-9130.66787
PM7_Electronic_Energy_ev	-118779.61569
PM7_Dipole_Debye	4.60449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.131
PM7_LUMO_Energy_ev	-0.909
PM7_COSMO_Area_square_ang	664.72
PM7_COSMO_Volue_cubic_ang	1009.14
PM7_Electron_Affinity_ev	0.909
PM7_Ionization_Energy_ev	8.131
PM7_Energy_Gap_ev	7.222
PM7_Global_Hardness_ev	3.611
PM7_Global_Softness_ev	0.27693159789531985
PM7_Chemical_Potential_ev	-4.52
PM7_Electronigativity_ev	4.52
PM7_Back_Donation_Energy_ev	-0.90275
PM7_Electrophilicity_ev	2.8289116588202714
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-[6-[4-(2-morpholinothiazol-4-yl)phenoxy]hexanoylamino]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)CCCCCOc4ccc(cc4)c5csc(n5)N6CCOCC6)O
Canonical_SMILES	O[C@H]1CN([C@@H](C1)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C)C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCOc1ccc(cc1)c1csc(n1)N1CCOCC1
InChI	1/C42H54N6O6S2/c1-27(29-10-12-31(13-11-29)37-28(2)43-26-56-37)44-39(51)35-23-32(49)24-48(35)40(52)38(42(3,4)5)46-36(50)9-7-6-8-20-54-33-16-14-30(15-17-33)34-25-55-41(45-34)47-18-21-53-22-19-47/h10-17,25-27,32,35,38,49H,6-9,18-24H2,1-5H3,(H,44,51)(H,46,50)/f/h44,46H
InChI_3D	1S/C42H54N6O6S2/c1-27(29-10-12-31(13-11-29)37-28(2)43-26-56-37)44-39(51)35-23-32(49)24-48(35)40(52)38(42(3,4)5)46-36(50)9-7-6-8-20-54-33-16-14-30(15-17-33)34-25-55-41(45-34)47-18-21-53-22-19-47/h10-17,25-27,32,35,38,49H,6-9,18-24H2,1-5H3,(H,44,51)(H,46,50)/t27-,32+,35-,38+/m0/s1
AuxInfo	1/1/N:31,30,32,33,34,37,36,38,35,5,6,1,2,3,4,7,8,23,24,39,26,27,22,25,9,10,40,17,13,11,12,29,14,15,28,21,16,41,19,20,18,42,43,47,44,48,45,46,53,51,49,50,52,54,55,56/E:(3,4,5)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s3d4;s1d2;s5d6;s7d8;d9s11;s12;d16;;;;;;;;;s23;s24;s19s22;s22s25;s17;;;;;s21;s35;s36;s37;s38;s13s31;s20;s32s33s34s41;d10s17;s15d18;s18s23s24;s20s25s28;s19s40;s21s41;d19;d20;d21;s26s27;s29;s14s39;s9s18;s10s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;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;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s47;s48;s53;/rC:13.1254,-10.3785,0;13.4897,-12.0749,0;2.9511,-3.7414,0;1.5475,-4.7612,0;12.1426,-10.5896,0;12.5069,-12.2859,0;3.542,-4.5546,0;2.1383,-5.5745,0;.3691,-3.0385,0;16.3828,-11.0775,0;1.9569,-3.8488,0;13.794,-11.1222,0;11.8284,-11.5444,0;3.1386,-5.4753,0;1.3691,-3.0398,0;14.7717,-10.9122,0;15.1737,-9.9966,0;.8675,-1.4975,0;8.8327,-13.0736,0;5.5336,-12.6302,0;5.2435,-11.1524,0;7.4347,-14.3908,0;;1.735,0,0;5.8127,-14.3952,0;0,1.0052,0;1.735,1.0052,0;7.1217,-13.4411,0;6.6253,-14.9807,0;14.6703,-9.1325,0;10.3274,-12.8896,0;2.55,-12.9437,0;3.649,-13.8337,0;3.44,-11.8447,0;5.139,-10.1579,0;5.0345,-9.1633,0;4.9299,-8.1688,0;4.8254,-7.1743,0;4.7209,-6.1798,0;10.1174,-11.9119,0;4.539,-12.7347,0;3.5445,-12.8392,0;16.1698,-10.0987,0;1.6773,-2.087,0;.8675,-.4975,0;6.1213,-13.4392,0;9.1397,-12.1219,0;4.4345,-11.7402,0;9.5034,-13.8153,0;5.9403,-11.7166,0;6.1571,-11.5591,0;.8675,1.5129,0;5.4585,-16.2849,0;3.7263,-6.2843,0;.0555,-2.0887,0;15.5144,-11.5822,0;13.2796,-9.9029,0;13.8256,-12.4452,0;3.1538,-3.2844,0;1.0501,-4.8128,0;11.8083,-10.2178,0;12.3548,-12.7623,0;4.0391,-4.5009,0;1.9336,-6.0306,0;.0759,-3.4435,0;16.8404,-11.2791,0;7.6857,-14.8232,0;7.8908,-14.1859,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;5.3554,-14.193,0;5.5642,-14.829,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;7.0694,-12.9438,0;6.9608,-15.3515,0;15.1024,-8.8808,0;14.2383,-9.3841,0;14.4187,-8.7004,0;9.8385,-12.9946,0;10.8162,-12.7846,0;10.4324,-13.3784,0;2.4977,-12.4465,0;2.6023,-13.441,0;2.0527,-12.996,0;3.1518,-13.886,0;4.1463,-13.7815,0;3.7013,-14.331,0;3.9372,-11.7924,0;2.9427,-11.897,0;3.3877,-11.3474,0;4.6417,-10.2101,0;5.6363,-10.1056,0;4.5372,-9.2156,0;5.5317,-9.1111,0;4.4327,-8.2211,0;5.4272,-8.1165,0;4.3281,-7.2266,0;5.3227,-7.122,0;4.6686,-5.6825,0;5.2181,-6.1275,0;10.0124,-11.423,0;4.5913,-13.2319,0;8.8043,-11.751,0;3.9777,-11.5368,0;5.6145,-16.7599,0;
Duplicates	CHEMBL5185085
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185085.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185085.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185085.sdf