CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197185 (2540042)

Formula C₄₀H₅₀N₆O₆S₂

MW 774.99

InChIKey DNHMBIDODIOPOD-YUWAKPQFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 54

Number_Rings 6

Number_Bonds 109

Rotat_Bonds 18

Unbranched_Chain 4

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 2

XLogP3 0

XLogP 4.34

logP 6.3924

PSA 202.7

MR 219.044

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.78832

PM7_Total_Energy_ev -8830.96437

PM7_Electronic_Energy_ev -117933.6871

PM7_Dipole_Debye 0.82457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.103

PM7_LUMO_Energy_ev -0.787

PM7_COSMO_Area_square_ang 607.08

PM7_COSMO_Volue_cubic_ang 948.8

PM7_Electron_Affinity_ev 0.787

PM7_Ionization_Energy_ev 8.103

PM7_Energy_Gap_ev 7.316

PM7_Global_Hardness_ev 3.658

PM7_Global_Softness_ev 0.2733734281027884

PM7_Chemical_Potential_ev -4.445

PM7_Electronigativity_ev 4.445

PM7_Back_Donation_Energy_ev -0.9145

PM7_Electrophilicity_ev 2.700659513395298

OPENEYE_Name (2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-[4-[4-(2-morpholinothiazol-4-yl)phenoxy]butanoylamino]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)CCCOc4ccc(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)CCCOc1ccc(cc1)c1csc(n1)N1CCOCC1

InChI 1/C40H50N6O6S2/c1-25(27-8-10-29(11-9-27)35-26(2)41-24-54-35)42-37(49)33-21-30(47)22-46(33)38(50)36(40(3,4)5)44-34(48)7-6-18-52-31-14-12-28(13-15-31)32-23-53-39(43-32)45-16-19-51-20-17-45/h8-15,23-25,30,33,36,47H,6-7,16-22H2,1-5H3,(H,42,49)(H,44,48)/f/h42,44H

InChI_3D 1S/C40H50N6O6S2/c1-25(27-8-10-29(11-9-27)35-26(2)41-24-54-35)42-37(49)33-21-30(47)22-46(33)38(50)36(40(3,4)5)44-34(48)7-6-18-52-31-14-12-28(13-15-31)32-23-53-39(43-32)45-16-19-51-20-17-45/h8-15,23-25,30,33,36,47H,6-7,16-22H2,1-5H3,(H,42,49)(H,44,48)/t25-,30+,33-,36+/m0/s1

AuxInfo 1/1/N:31,30,32,33,34,36,35,5,6,1,2,3,4,7,8,23,24,37,26,27,22,25,9,10,38,17,13,11,12,29,14,15,28,21,16,39,19,20,18,40,41,45,42,46,43,44,51,49,47,48,50,52,53,54/E:(3,4,5)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s3d4;s1d2;s5d6;s7d8;d9s11;s12;d16;;;;;;;;;s23;s24;s19s22;s22s25;s17;;;;;s21;s35;s36;s13s31;s20;s32s33s34s39;d10s17;s15d18;s18s23s24;s20s25s28;s19s38;s21s39;d19;d20;d21;s26s27;s29;s14s37;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;s39;s45;s46;s51;/rC:-1.3268,-13.7183,0;.4082,-13.7146,0;-1.2161,-3.7414,0;.1875,-4.7612,0;-1.329,-12.7131,0;.406,-12.7094,0;-1.807,-4.5546,0;-.4033,-5.5745,0;1.3659,-3.0385,0;-.9528,-16.7555,0;-.2219,-3.8488,0;-.4583,-14.2139,0;-.4626,-12.2035,0;-1.4036,-5.4753,0;.3659,-3.0398,0;-.4562,-15.2139,0;.3559,-15.7976,0;.8675,-1.4975,0;-1.9681,-9.5907,0;-5.103,-8.471,0;-5.0794,-6.9652,0;-3.6095,-10.5885,0;;1.735,0,0;-5.1969,-10.2555,0;0,1.0052,0;1.735,1.0052,0;-3.7181,-9.5944,0;-4.5238,-10.9972,0;1.3058,-15.4849,0;-.4684,-9.4536,0;-8.0866,-8.1574,0;-7.1966,-9.2565,0;-6.9875,-7.2674,0;-4.9749,-5.9707,0;-3.9804,-6.0752,0;-2.9859,-6.1798,0;-.4663,-10.4535,0;-6.0975,-8.3665,0;-7.092,-8.262,0;.0489,-16.7507,0;.0577,-2.087,0;.8675,-.4975,0;-4.6963,-9.3846,0;-1.4663,-10.4557,0;-5.993,-7.372,0;-1.47,-8.7236,0;-4.5152,-7.662,0;-4.2704,-7.553,0;.8675,1.5129,0;-5.9363,-12.0303,0;-1.9913,-6.2843,0;1.6796,-2.0887,0;-1.2659,-15.8011,0;-1.759,-13.9698,0;.8413,-13.9643,0;-1.4188,-3.2844,0;.6849,-4.8128,0;-1.7633,-12.4653,0;.8392,-12.4598,0;-2.3041,-4.5009,0;-.1986,-6.0306,0;1.6591,-3.4435,0;-1.2451,-17.1612,0;-3.4538,-11.0636,0;-3.1207,-10.4829,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-5.6021,-9.9627,0;-5.5302,-10.6282,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-3.6659,-9.0972,0;-4.2728,-11.4296,0;1.4621,-15.9598,0;1.1494,-15.01,0;1.7807,-15.3285,0;-.9684,-9.4546,0;.0316,-9.4525,0;-.4695,-8.9536,0;-8.0343,-7.6602,0;-8.1388,-8.6547,0;-8.5838,-8.1052,0;-7.6938,-9.2042,0;-6.6993,-9.3088,0;-7.2488,-9.7538,0;-6.4902,-7.3197,0;-7.4848,-7.2152,0;-6.9352,-6.7702,0;-4.9226,-5.4735,0;-5.4722,-5.9185,0;-4.0326,-6.5725,0;-3.9281,-5.578,0;-3.0381,-6.677,0;-2.9336,-5.6825,0;.0337,-10.4525,0;-6.1498,-8.8638,0;-1.7154,-10.8892,0;-6.3975,-7.0781,0;-5.8825,-12.5274,0;

Duplicates CHEMBL5197185

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197185.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197185.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197185.sdf

Formula	C₄₀H₅₀N₆O₆S₂
MW	774.99
InChIKey	DNHMBIDODIOPOD-YUWAKPQFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	54
Number_Rings	6
Number_Bonds	109
Rotat_Bonds	18
Unbranched_Chain	4
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	2
XLogP3	0
XLogP	4.34
logP	6.3924
PSA	202.7
MR	219.044
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.78832
PM7_Total_Energy_ev	-8830.96437
PM7_Electronic_Energy_ev	-117933.6871
PM7_Dipole_Debye	0.82457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.103
PM7_LUMO_Energy_ev	-0.787
PM7_COSMO_Area_square_ang	607.08
PM7_COSMO_Volue_cubic_ang	948.8
PM7_Electron_Affinity_ev	0.787
PM7_Ionization_Energy_ev	8.103
PM7_Energy_Gap_ev	7.316
PM7_Global_Hardness_ev	3.658
PM7_Global_Softness_ev	0.2733734281027884
PM7_Chemical_Potential_ev	-4.445
PM7_Electronigativity_ev	4.445
PM7_Back_Donation_Energy_ev	-0.9145
PM7_Electrophilicity_ev	2.700659513395298
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-[4-[4-(2-morpholinothiazol-4-yl)phenoxy]butanoylamino]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)CCCOc4ccc(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)CCCOc1ccc(cc1)c1csc(n1)N1CCOCC1
InChI	1/C40H50N6O6S2/c1-25(27-8-10-29(11-9-27)35-26(2)41-24-54-35)42-37(49)33-21-30(47)22-46(33)38(50)36(40(3,4)5)44-34(48)7-6-18-52-31-14-12-28(13-15-31)32-23-53-39(43-32)45-16-19-51-20-17-45/h8-15,23-25,30,33,36,47H,6-7,16-22H2,1-5H3,(H,42,49)(H,44,48)/f/h42,44H
InChI_3D	1S/C40H50N6O6S2/c1-25(27-8-10-29(11-9-27)35-26(2)41-24-54-35)42-37(49)33-21-30(47)22-46(33)38(50)36(40(3,4)5)44-34(48)7-6-18-52-31-14-12-28(13-15-31)32-23-53-39(43-32)45-16-19-51-20-17-45/h8-15,23-25,30,33,36,47H,6-7,16-22H2,1-5H3,(H,42,49)(H,44,48)/t25-,30+,33-,36+/m0/s1
AuxInfo	1/1/N:31,30,32,33,34,36,35,5,6,1,2,3,4,7,8,23,24,37,26,27,22,25,9,10,38,17,13,11,12,29,14,15,28,21,16,39,19,20,18,40,41,45,42,46,43,44,51,49,47,48,50,52,53,54/E:(3,4,5)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s3d4;s1d2;s5d6;s7d8;d9s11;s12;d16;;;;;;;;;s23;s24;s19s22;s22s25;s17;;;;;s21;s35;s36;s13s31;s20;s32s33s34s39;d10s17;s15d18;s18s23s24;s20s25s28;s19s38;s21s39;d19;d20;d21;s26s27;s29;s14s37;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;s39;s45;s46;s51;/rC:-1.3268,-13.7183,0;.4082,-13.7146,0;-1.2161,-3.7414,0;.1875,-4.7612,0;-1.329,-12.7131,0;.406,-12.7094,0;-1.807,-4.5546,0;-.4033,-5.5745,0;1.3659,-3.0385,0;-.9528,-16.7555,0;-.2219,-3.8488,0;-.4583,-14.2139,0;-.4626,-12.2035,0;-1.4036,-5.4753,0;.3659,-3.0398,0;-.4562,-15.2139,0;.3559,-15.7976,0;.8675,-1.4975,0;-1.9681,-9.5907,0;-5.103,-8.471,0;-5.0794,-6.9652,0;-3.6095,-10.5885,0;;1.735,0,0;-5.1969,-10.2555,0;0,1.0052,0;1.735,1.0052,0;-3.7181,-9.5944,0;-4.5238,-10.9972,0;1.3058,-15.4849,0;-.4684,-9.4536,0;-8.0866,-8.1574,0;-7.1966,-9.2565,0;-6.9875,-7.2674,0;-4.9749,-5.9707,0;-3.9804,-6.0752,0;-2.9859,-6.1798,0;-.4663,-10.4535,0;-6.0975,-8.3665,0;-7.092,-8.262,0;.0489,-16.7507,0;.0577,-2.087,0;.8675,-.4975,0;-4.6963,-9.3846,0;-1.4663,-10.4557,0;-5.993,-7.372,0;-1.47,-8.7236,0;-4.5152,-7.662,0;-4.2704,-7.553,0;.8675,1.5129,0;-5.9363,-12.0303,0;-1.9913,-6.2843,0;1.6796,-2.0887,0;-1.2659,-15.8011,0;-1.759,-13.9698,0;.8413,-13.9643,0;-1.4188,-3.2844,0;.6849,-4.8128,0;-1.7633,-12.4653,0;.8392,-12.4598,0;-2.3041,-4.5009,0;-.1986,-6.0306,0;1.6591,-3.4435,0;-1.2451,-17.1612,0;-3.4538,-11.0636,0;-3.1207,-10.4829,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-5.6021,-9.9627,0;-5.5302,-10.6282,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-3.6659,-9.0972,0;-4.2728,-11.4296,0;1.4621,-15.9598,0;1.1494,-15.01,0;1.7807,-15.3285,0;-.9684,-9.4546,0;.0316,-9.4525,0;-.4695,-8.9536,0;-8.0343,-7.6602,0;-8.1388,-8.6547,0;-8.5838,-8.1052,0;-7.6938,-9.2042,0;-6.6993,-9.3088,0;-7.2488,-9.7538,0;-6.4902,-7.3197,0;-7.4848,-7.2152,0;-6.9352,-6.7702,0;-4.9226,-5.4735,0;-5.4722,-5.9185,0;-4.0326,-6.5725,0;-3.9281,-5.578,0;-3.0381,-6.677,0;-2.9336,-5.6825,0;.0337,-10.4525,0;-6.1498,-8.8638,0;-1.7154,-10.8892,0;-6.3975,-7.0781,0;-5.8825,-12.5274,0;
Duplicates	CHEMBL5197185
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197185.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197185.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197185.sdf