CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191337 (2533650)

Formula C₄₂H₅₄N₆O₆S₂

MW 803.05

InChIKey OXMHDWGLRPFNFF-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 19

Unbranched_Chain 5

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 5.13

logP 7.0909

PSA 202.7

MR 228.817

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.9092

PM7_Total_Energy_ev -9130.92045

PM7_Electronic_Energy_ev -124796.43578

PM7_Dipole_Debye 1.8682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.123

PM7_LUMO_Energy_ev -0.771

PM7_COSMO_Area_square_ang 644.82

PM7_COSMO_Volue_cubic_ang 991.63

PM7_Electron_Affinity_ev 0.771

PM7_Ionization_Energy_ev 8.123

PM7_Energy_Gap_ev 7.352

PM7_Global_Hardness_ev 3.676

PM7_Global_Softness_ev 0.2720348204570185

PM7_Chemical_Potential_ev -4.447

PM7_Electronigativity_ev 4.447

PM7_Back_Donation_Energy_ev -0.919

PM7_Electrophilicity_ev 2.6898543253536453

OPENEYE_Name (2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-[5-[3-methyl-4-(2-morpholinothiazol-4-yl)phenoxy]pentanoylamino]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(c4)C)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)CCCCOc1ccc(c(c1)C)c1csc(n1)N1CCOCC1

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

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

AuxInfo 1/1/N:30,32,31,33,34,35,37,38,36,4,5,1,2,6,3,23,24,39,26,27,7,22,25,8,9,13,40,17,12,10,29,14,11,15,28,21,16,41,19,20,18,42,43,47,44,48,45,46,53,51,49,50,52,54,55,56/E:(4,5,6)(10,11)(12,13)(16,17)(19,20)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;s1d2;s3;s4d5;s7d11;s6d7;d8s11;s10;d16;;;;;;;;;s23;s24;s19s22;s22s25;s13;s17;;;;;s21;s36;s37;s38;s12s32;s20;s33s34s35s41;d9s17;s15d18;s18s23s24;s20s25s28;s19s40;s21s41;d19;d20;d21;s26s27;s29;s14s39;s8s18;s9s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;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:-6.3902,-11.2208,0;-6.3865,-12.9558,0;-1.2161,-3.7414,0;-7.3954,-11.223,0;-7.3917,-12.958,0;-1.807,-4.5546,0;-.4033,-5.5745,0;1.3659,-3.0385,0;-3.3514,-11.582,0;-5.8909,-12.0873,0;-.2219,-3.8488,0;-7.9013,-12.0916,0;.1875,-4.7612,0;-1.4036,-5.4753,0;.3659,-3.0398,0;-4.8909,-12.0851,0;-4.3038,-12.8947,0;.8675,-1.4975,0;-9.7705,-10.5955,0;-8.6508,-7.4607,0;-6.964,-5.7617,0;-10.7682,-8.9542,0;;1.735,0,0;-10.4353,-7.3668,0;0,1.0052,0;1.735,1.0052,0;-9.7742,-8.8455,0;-11.177,-8.0399,0;1.1822,-4.8643,0;-4.6124,-13.8459,0;-9.9013,-12.0958,0;-8.3372,-4.4771,0;-9.4363,-5.3671,0;-7.4472,-5.5762,0;-5.9694,-5.8662,0;-4.9749,-5.9707,0;-3.9804,-6.0752,0;-2.9859,-6.1798,0;-8.9013,-12.0937,0;-8.5463,-6.4661,0;-8.4417,-5.4716,0;-3.352,-12.5836,0;.0577,-2.087,0;.8675,-.4975,0;-9.5643,-7.8674,0;-8.9034,-11.0937,0;-7.5517,-6.5707,0;-10.6354,-11.0974,0;-7.8418,-8.0485,0;-7.3707,-4.8481,0;.8675,1.5129,0;-12.21,-6.6273,0;-1.9913,-6.2843,0;1.6796,-2.0887,0;-4.3071,-11.2729,0;-6.1405,-10.7877,0;-6.135,-13.3879,0;-1.4188,-3.2844,0;-7.6451,-10.7898,0;-7.6395,-13.3923,0;-2.3041,-4.5009,0;-.1986,-6.0306,0;1.6591,-3.4435,0;-2.947,-11.2879,0;-11.2434,-9.1098,0;-10.6627,-9.4429,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-10.1425,-6.9615,0;-10.808,-7.0334,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-9.2769,-8.8977,0;-11.6094,-8.2909,0;1.1307,-5.3616,0;1.2337,-4.367,0;1.6795,-4.9159,0;-4.1368,-14.0002,0;-5.088,-13.6916,0;-4.7667,-14.3215,0;-9.9023,-11.5958,0;-9.9002,-12.5958,0;-10.4013,-12.0969,0;-7.8399,-4.5294,0;-8.8345,-4.4248,0;-8.2849,-3.9798,0;-9.384,-4.8698,0;-9.4885,-5.8644,0;-9.9335,-5.3148,0;-7.4995,-6.0734,0;-7.3949,-5.0789,0;-6.9499,-5.6284,0;-5.9172,-5.3689,0;-6.0217,-6.3635,0;-4.9226,-5.4735,0;-5.0272,-6.468,0;-4.0326,-6.5725,0;-3.9281,-5.578,0;-3.0381,-6.677,0;-2.9336,-5.6825,0;-8.9002,-12.5937,0;-9.0435,-6.4139,0;-8.4709,-10.8428,0;-7.3484,-7.0275,0;-12.7071,-6.6812,0;

Duplicates CHEMBL5191337

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191337.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191337.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191337.sdf

Formula	C₄₂H₅₄N₆O₆S₂
MW	803.05
InChIKey	OXMHDWGLRPFNFF-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	19
Unbranched_Chain	5
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	5.13
logP	7.0909
PSA	202.7
MR	228.817
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.9092
PM7_Total_Energy_ev	-9130.92045
PM7_Electronic_Energy_ev	-124796.43578
PM7_Dipole_Debye	1.8682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.123
PM7_LUMO_Energy_ev	-0.771
PM7_COSMO_Area_square_ang	644.82
PM7_COSMO_Volue_cubic_ang	991.63
PM7_Electron_Affinity_ev	0.771
PM7_Ionization_Energy_ev	8.123
PM7_Energy_Gap_ev	7.352
PM7_Global_Hardness_ev	3.676
PM7_Global_Softness_ev	0.2720348204570185
PM7_Chemical_Potential_ev	-4.447
PM7_Electronigativity_ev	4.447
PM7_Back_Donation_Energy_ev	-0.919
PM7_Electrophilicity_ev	2.6898543253536453
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-[5-[3-methyl-4-(2-morpholinothiazol-4-yl)phenoxy]pentanoylamino]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(c4)C)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)CCCCOc1ccc(c(c1)C)c1csc(n1)N1CCOCC1
InChI	1/C42H54N6O6S2/c1-26-21-32(14-15-33(26)34-24-55-41(45-34)47-16-19-53-20-17-47)54-18-8-7-9-36(50)46-38(42(4,5)6)40(52)48-23-31(49)22-35(48)39(51)44-27(2)29-10-12-30(13-11-29)37-28(3)43-25-56-37/h10-15,21,24-25,27,31,35,38,49H,7-9,16-20,22-23H2,1-6H3,(H,44,51)(H,46,50)/f/h44,46H
InChI_3D	1S/C42H54N6O6S2/c1-26-21-32(14-15-33(26)34-24-55-41(45-34)47-16-19-53-20-17-47)54-18-8-7-9-36(50)46-38(42(4,5)6)40(52)48-23-31(49)22-35(48)39(51)44-27(2)29-10-12-30(13-11-29)37-28(3)43-25-56-37/h10-15,21,24-25,27,31,35,38,49H,7-9,16-20,22-23H2,1-6H3,(H,44,51)(H,46,50)/t27-,31+,35-,38+/m0/s1
AuxInfo	1/1/N:30,32,31,33,34,35,37,38,36,4,5,1,2,6,3,23,24,39,26,27,7,22,25,8,9,13,40,17,12,10,29,14,11,15,28,21,16,41,19,20,18,42,43,47,44,48,45,46,53,51,49,50,52,54,55,56/E:(4,5,6)(10,11)(12,13)(16,17)(19,20)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;s1d2;s3;s4d5;s7d11;s6d7;d8s11;s10;d16;;;;;;;;;s23;s24;s19s22;s22s25;s13;s17;;;;;s21;s36;s37;s38;s12s32;s20;s33s34s35s41;d9s17;s15d18;s18s23s24;s20s25s28;s19s40;s21s41;d19;d20;d21;s26s27;s29;s14s39;s8s18;s9s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;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:-6.3902,-11.2208,0;-6.3865,-12.9558,0;-1.2161,-3.7414,0;-7.3954,-11.223,0;-7.3917,-12.958,0;-1.807,-4.5546,0;-.4033,-5.5745,0;1.3659,-3.0385,0;-3.3514,-11.582,0;-5.8909,-12.0873,0;-.2219,-3.8488,0;-7.9013,-12.0916,0;.1875,-4.7612,0;-1.4036,-5.4753,0;.3659,-3.0398,0;-4.8909,-12.0851,0;-4.3038,-12.8947,0;.8675,-1.4975,0;-9.7705,-10.5955,0;-8.6508,-7.4607,0;-6.964,-5.7617,0;-10.7682,-8.9542,0;;1.735,0,0;-10.4353,-7.3668,0;0,1.0052,0;1.735,1.0052,0;-9.7742,-8.8455,0;-11.177,-8.0399,0;1.1822,-4.8643,0;-4.6124,-13.8459,0;-9.9013,-12.0958,0;-8.3372,-4.4771,0;-9.4363,-5.3671,0;-7.4472,-5.5762,0;-5.9694,-5.8662,0;-4.9749,-5.9707,0;-3.9804,-6.0752,0;-2.9859,-6.1798,0;-8.9013,-12.0937,0;-8.5463,-6.4661,0;-8.4417,-5.4716,0;-3.352,-12.5836,0;.0577,-2.087,0;.8675,-.4975,0;-9.5643,-7.8674,0;-8.9034,-11.0937,0;-7.5517,-6.5707,0;-10.6354,-11.0974,0;-7.8418,-8.0485,0;-7.3707,-4.8481,0;.8675,1.5129,0;-12.21,-6.6273,0;-1.9913,-6.2843,0;1.6796,-2.0887,0;-4.3071,-11.2729,0;-6.1405,-10.7877,0;-6.135,-13.3879,0;-1.4188,-3.2844,0;-7.6451,-10.7898,0;-7.6395,-13.3923,0;-2.3041,-4.5009,0;-.1986,-6.0306,0;1.6591,-3.4435,0;-2.947,-11.2879,0;-11.2434,-9.1098,0;-10.6627,-9.4429,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-10.1425,-6.9615,0;-10.808,-7.0334,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-9.2769,-8.8977,0;-11.6094,-8.2909,0;1.1307,-5.3616,0;1.2337,-4.367,0;1.6795,-4.9159,0;-4.1368,-14.0002,0;-5.088,-13.6916,0;-4.7667,-14.3215,0;-9.9023,-11.5958,0;-9.9002,-12.5958,0;-10.4013,-12.0969,0;-7.8399,-4.5294,0;-8.8345,-4.4248,0;-8.2849,-3.9798,0;-9.384,-4.8698,0;-9.4885,-5.8644,0;-9.9335,-5.3148,0;-7.4995,-6.0734,0;-7.3949,-5.0789,0;-6.9499,-5.6284,0;-5.9172,-5.3689,0;-6.0217,-6.3635,0;-4.9226,-5.4735,0;-5.0272,-6.468,0;-4.0326,-6.5725,0;-3.9281,-5.578,0;-3.0381,-6.677,0;-2.9336,-5.6825,0;-8.9002,-12.5937,0;-9.0435,-6.4139,0;-8.4709,-10.8428,0;-7.3484,-7.0275,0;-12.7071,-6.6812,0;
Duplicates	CHEMBL5191337
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191337.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191337.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191337.sdf