CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195736 (2538468)

Formula C₃₈H₄₆N₆O₆S₂

MW 746.94

InChIKey BXWKGBLQLAGTJU-DHZUSWRQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 52

Number_Rings 6

Number_Bonds 103

Rotat_Bonds 16

Unbranched_Chain 2

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 3.76

logP 5.6122

PSA 202.7

MR 209.43

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.31784

PM7_Total_Energy_ev -8530.67404

PM7_Electronic_Energy_ev -93193.7964

PM7_Dipole_Debye 3.47905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.185

PM7_LUMO_Energy_ev -0.85

PM7_COSMO_Area_square_ang 717.68

PM7_COSMO_Volue_cubic_ang 880.17

PM7_Electron_Affinity_ev 0.85

PM7_Ionization_Energy_ev 8.185

PM7_Energy_Gap_ev 7.335

PM7_Global_Hardness_ev 3.6675

PM7_Global_Softness_ev 0.27266530334015

PM7_Chemical_Potential_ev -4.5175

PM7_Electronigativity_ev 4.5175

PM7_Back_Donation_Energy_ev -0.916875

PM7_Electrophilicity_ev 2.782250340831629

OPENEYE_Name (2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-[[2-[4-(2-morpholinothiazol-4-yl)phenoxy]acetyl]amino]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)COc4ccc(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)COc1ccc(cc1)c1csc(n1)N1CCOCC1

InChI 1/C38H46N6O6S2/c1-23(25-6-8-27(9-7-25)33-24(2)39-22-52-33)40-35(47)31-18-28(45)19-44(31)36(48)34(38(3,4)5)42-32(46)20-50-29-12-10-26(11-13-29)30-21-51-37(41-30)43-14-16-49-17-15-43/h6-13,21-23,28,31,34,45H,14-20H2,1-5H3,(H,40,47)(H,42,46)/f/h40,42H

InChI_3D 1S/C38H46N6O6S2/c1-23(25-6-8-27(9-7-25)33-24(2)39-22-52-33)40-35(47)31-18-28(45)19-44(31)36(48)34(38(3,4)5)42-32(46)20-50-29-12-10-26(11-13-29)30-21-51-37(41-30)43-14-16-49-17-15-43/h6-13,21-23,28,31,34,45H,14-20H2,1-5H3,(H,40,47)(H,42,46)/t23-,28+,31-,34+/m0/s1

AuxInfo 1/1/N:31,30,32,33,34,5,6,1,2,3,4,7,8,23,24,26,27,22,25,35,9,10,36,17,13,11,12,29,14,15,28,21,16,37,19,20,18,38,39,43,40,44,41,42,49,47,45,46,48,50,51,52/E:(3,4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s3d4;s1d2;s5d6;s7d8;d9s11;s12;d16;;;;;;;;;s23;s24;s19s22;s22s25;s17;;;;;s21;s13s31;s20;s32s33s34s37;d10s17;s15d18;s18s23s24;s20s25s28;s19s36;s21s37;d19;d20;d21;s26s27;s29;s14s35;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;s37;s43;s44;s49;/rC:4.2106,-9.8103,0;4.2069,-11.5453,0;2.9511,-3.7414,0;1.5475,-4.7612,0;5.2158,-9.8124,0;5.2121,-11.5474,0;3.542,-4.5546,0;2.1383,-5.5745,0;.3691,-3.0385,0;1.1718,-10.1714,0;1.9569,-3.8488,0;3.7113,-10.6767,0;5.7217,-10.681,0;3.1386,-5.4753,0;1.3691,-3.0398,0;2.7113,-10.6746,0;2.1242,-11.4842,0;.8675,-1.4975,0;8.3409,-9.1865,0;7.2212,-6.0517,0;5.7154,-6.0752,0;9.3386,-7.5452,0;;1.735,0,0;9.0057,-5.9578,0;0,1.0052,0;1.735,1.0052,0;8.3446,-7.4365,0;9.7473,-6.6309,0;2.4328,-12.4353,0;8.4717,-10.6868,0;6.9076,-3.0681,0;8.0066,-3.9581,0;6.0176,-4.1672,0;4.7209,-6.1798,0;7.4717,-10.6847,0;7.1166,-5.0572,0;7.0121,-4.0626,0;1.1724,-11.173,0;1.6773,-2.087,0;.8675,-.4975,0;8.1347,-6.4584,0;7.4738,-9.6847,0;6.1221,-5.1617,0;9.2058,-9.6884,0;6.4122,-6.6395,0;6.3032,-6.8843,0;.8675,1.5129,0;10.7804,-5.2184,0;3.7263,-6.2843,0;.0555,-2.0887,0;2.1275,-9.8623,0;3.9609,-9.3771,0;3.9554,-11.9774,0;3.1538,-3.2844,0;1.0501,-4.8128,0;5.4654,-9.3792,0;5.4599,-11.9817,0;4.0391,-4.5009,0;1.9336,-6.0306,0;.0759,-3.4435,0;.7674,-9.8773,0;9.8138,-7.7008,0;9.233,-8.0339,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;8.7128,-5.5525,0;9.3783,-5.6244,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;7.8473,-7.4888,0;10.1798,-6.8819,0;1.9572,-12.5896,0;2.9084,-12.281,0;2.5871,-12.9109,0;8.4727,-10.1868,0;8.4706,-11.1868,0;8.9717,-10.6879,0;6.4103,-3.1204,0;7.4049,-3.0159,0;6.8553,-2.5709,0;7.9544,-3.4609,0;8.0589,-4.4554,0;8.5039,-3.9058,0;6.0699,-4.6644,0;5.9653,-3.6699,0;5.5203,-4.2194,0;4.7731,-6.677,0;4.6686,-5.6825,0;7.4706,-11.1847,0;7.6139,-5.0049,0;7.0413,-9.4338,0;5.8282,-4.7572,0;11.2775,-5.2722,0;

Duplicates CHEMBL5195736

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195736.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195736.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195736.sdf

Formula	C₃₈H₄₆N₆O₆S₂
MW	746.94
InChIKey	BXWKGBLQLAGTJU-DHZUSWRQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	52
Number_Rings	6
Number_Bonds	103
Rotat_Bonds	16
Unbranched_Chain	2
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	3.76
logP	5.6122
PSA	202.7
MR	209.43
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.31784
PM7_Total_Energy_ev	-8530.67404
PM7_Electronic_Energy_ev	-93193.7964
PM7_Dipole_Debye	3.47905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.185
PM7_LUMO_Energy_ev	-0.85
PM7_COSMO_Area_square_ang	717.68
PM7_COSMO_Volue_cubic_ang	880.17
PM7_Electron_Affinity_ev	0.85
PM7_Ionization_Energy_ev	8.185
PM7_Energy_Gap_ev	7.335
PM7_Global_Hardness_ev	3.6675
PM7_Global_Softness_ev	0.27266530334015
PM7_Chemical_Potential_ev	-4.5175
PM7_Electronigativity_ev	4.5175
PM7_Back_Donation_Energy_ev	-0.916875
PM7_Electrophilicity_ev	2.782250340831629
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-[[2-[4-(2-morpholinothiazol-4-yl)phenoxy]acetyl]amino]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)COc4ccc(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)COc1ccc(cc1)c1csc(n1)N1CCOCC1
InChI	1/C38H46N6O6S2/c1-23(25-6-8-27(9-7-25)33-24(2)39-22-52-33)40-35(47)31-18-28(45)19-44(31)36(48)34(38(3,4)5)42-32(46)20-50-29-12-10-26(11-13-29)30-21-51-37(41-30)43-14-16-49-17-15-43/h6-13,21-23,28,31,34,45H,14-20H2,1-5H3,(H,40,47)(H,42,46)/f/h40,42H
InChI_3D	1S/C38H46N6O6S2/c1-23(25-6-8-27(9-7-25)33-24(2)39-22-52-33)40-35(47)31-18-28(45)19-44(31)36(48)34(38(3,4)5)42-32(46)20-50-29-12-10-26(11-13-29)30-21-51-37(41-30)43-14-16-49-17-15-43/h6-13,21-23,28,31,34,45H,14-20H2,1-5H3,(H,40,47)(H,42,46)/t23-,28+,31-,34+/m0/s1
AuxInfo	1/1/N:31,30,32,33,34,5,6,1,2,3,4,7,8,23,24,26,27,22,25,35,9,10,36,17,13,11,12,29,14,15,28,21,16,37,19,20,18,38,39,43,40,44,41,42,49,47,45,46,48,50,51,52/E:(3,4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s3d4;s1d2;s5d6;s7d8;d9s11;s12;d16;;;;;;;;;s23;s24;s19s22;s22s25;s17;;;;;s21;s13s31;s20;s32s33s34s37;d10s17;s15d18;s18s23s24;s20s25s28;s19s36;s21s37;d19;d20;d21;s26s27;s29;s14s35;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;s37;s43;s44;s49;/rC:4.2106,-9.8103,0;4.2069,-11.5453,0;2.9511,-3.7414,0;1.5475,-4.7612,0;5.2158,-9.8124,0;5.2121,-11.5474,0;3.542,-4.5546,0;2.1383,-5.5745,0;.3691,-3.0385,0;1.1718,-10.1714,0;1.9569,-3.8488,0;3.7113,-10.6767,0;5.7217,-10.681,0;3.1386,-5.4753,0;1.3691,-3.0398,0;2.7113,-10.6746,0;2.1242,-11.4842,0;.8675,-1.4975,0;8.3409,-9.1865,0;7.2212,-6.0517,0;5.7154,-6.0752,0;9.3386,-7.5452,0;;1.735,0,0;9.0057,-5.9578,0;0,1.0052,0;1.735,1.0052,0;8.3446,-7.4365,0;9.7473,-6.6309,0;2.4328,-12.4353,0;8.4717,-10.6868,0;6.9076,-3.0681,0;8.0066,-3.9581,0;6.0176,-4.1672,0;4.7209,-6.1798,0;7.4717,-10.6847,0;7.1166,-5.0572,0;7.0121,-4.0626,0;1.1724,-11.173,0;1.6773,-2.087,0;.8675,-.4975,0;8.1347,-6.4584,0;7.4738,-9.6847,0;6.1221,-5.1617,0;9.2058,-9.6884,0;6.4122,-6.6395,0;6.3032,-6.8843,0;.8675,1.5129,0;10.7804,-5.2184,0;3.7263,-6.2843,0;.0555,-2.0887,0;2.1275,-9.8623,0;3.9609,-9.3771,0;3.9554,-11.9774,0;3.1538,-3.2844,0;1.0501,-4.8128,0;5.4654,-9.3792,0;5.4599,-11.9817,0;4.0391,-4.5009,0;1.9336,-6.0306,0;.0759,-3.4435,0;.7674,-9.8773,0;9.8138,-7.7008,0;9.233,-8.0339,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;8.7128,-5.5525,0;9.3783,-5.6244,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;7.8473,-7.4888,0;10.1798,-6.8819,0;1.9572,-12.5896,0;2.9084,-12.281,0;2.5871,-12.9109,0;8.4727,-10.1868,0;8.4706,-11.1868,0;8.9717,-10.6879,0;6.4103,-3.1204,0;7.4049,-3.0159,0;6.8553,-2.5709,0;7.9544,-3.4609,0;8.0589,-4.4554,0;8.5039,-3.9058,0;6.0699,-4.6644,0;5.9653,-3.6699,0;5.5203,-4.2194,0;4.7731,-6.677,0;4.6686,-5.6825,0;7.4706,-11.1847,0;7.6139,-5.0049,0;7.0413,-9.4338,0;5.8282,-4.7572,0;11.2775,-5.2722,0;
Duplicates	CHEMBL5195736
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195736.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195736.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195736.sdf