CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109992 (10777)

Formula C₄₂H₅₆N₆O₈S₂

MW 837.06

InChIKey KLRIZXBSDAYEGJ-XAIUAXLWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 58

Number_Rings 4

Number_Bonds 117

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 14

HB_Donor 6

HB_Acceptor 10

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 2.99

logP 6.0518

PSA 233.54

MR 223.65

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.58934

PM7_Total_Energy_ev -9748.45346

PM7_Electronic_Energy_ev -132516.46591

PM7_Dipole_Debye 11.89818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.737

PM7_LUMO_Energy_ev -0.312

PM7_COSMO_Area_square_ang 675.37

PM7_COSMO_Volue_cubic_ang 1043.71

PM7_Electron_Affinity_ev 0.312

PM7_Ionization_Energy_ev 9.737

PM7_Energy_Gap_ev 9.425

PM7_Global_Hardness_ev 4.7125

PM7_Global_Softness_ev 0.21220159151193635

PM7_Chemical_Potential_ev -5.0245

PM7_Electronigativity_ev 5.0245

PM7_Back_Donation_Energy_ev -1.178125

PM7_Electrophilicity_ev 2.678578275862069

OPENEYE_Name (2~{R})-~{N}-[(1~{S},2~{S},3~{R},4~{S})-1-benzyl-2,3-dihydroxy-4-[[(2~{S})-3-methyl-2-[2-(2-pyridyl)ethylsulfonylamino]butanoyl]amino]-5-phenyl-pentyl]-3-methyl-2-[2-(2-pyridyl)ethylsulfonylamino]butanamide

SMILES c1ccc(cc1)CC(C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NS(=O)(=O)CCc3ccccn3)O)O)NC(=O)C(C(C)C)NS(=O)(=O)CCc4ccccn4

Canonical_SMILES O[C@H]([C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NS(=O)(=O)CCc1ccccn1)O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)NS(=O)(=O)CCc1ccccn1

InChI 1/C42H56N6O8S2/c1-29(2)37(47-57(53,54)25-21-33-19-11-13-23-43-33)41(51)45-35(27-31-15-7-5-8-16-31)39(49)40(50)36(28-32-17-9-6-10-18-32)46-42(52)38(30(3)4)48-58(55,56)26-22-34-20-12-14-24-44-34/h5-20,23-24,29-30,35-40,47-50H,21-22,25-28H2,1-4H3,(H,45,51)(H,46,52)/f/h45-46H

InChI_3D 1S/C42H56N6O8S2/c1-29(2)37(47-57(53,54)25-21-33-19-11-13-23-43-33)41(51)45-35(27-31-15-7-5-8-16-31)39(49)40(50)36(28-32-17-9-6-10-18-32)46-42(52)38(30(3)4)48-58(55,56)26-22-34-20-12-14-24-44-34/h5-20,23-24,29-30,35-40,47-50H,21-22,25-28H2,1-4H3,(H,45,51)(H,46,52)/t35-,36-,37-,38+,39+,40-/m0/s1

AuxInfo 1/1/N:25,26,27,28,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,31,32,17,18,33,34,29,30,37,38,19,20,21,22,39,40,35,36,41,42,23,24,43,44,45,46,47,48,55,56,49,50,51,52,53,54,57,58/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54,55,56)(57,58)/gE:(1,2)/F:m/E:m/CRV:57.6,58.6/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d7;d8;s3;d4;s5;d6;s7;s8;s9;s10;d11s12;d13s14;d15;d16;;;;;;;s19;s20;s21;s22;s31;s32;s23;s24;s25s26s35;s27s28s36;s29;s30;s39;s40s41;d17s21;d18s22;s23s39;s24s40;s35;s36;d23;d24;;;;;s41;s42;s33s47d51d52;s34s48d53d54;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s41;s42;s45;s46;s47;s48;s55;s56;/rC:6.8548,9.3615,0;6.8223,-1.6593,0;5.9859,8.8666,0;7.7208,8.8614,0;7.6913,-1.1643,0;5.9563,-1.1592,0;;14.5447,6.1892,0;-.8675,.4975,0;14.5535,7.1892,0;5.9829,7.8614,0;7.7179,7.8562,0;7.6942,-.1591,0;5.9592,-.154,0;.8675,.4975,0;13.6772,5.6918,0;-.8675,1.5027,0;13.686,7.6969,0;6.8489,7.3511,0;6.8282,.3511,0;.8675,1.5027,0;12.8096,6.1995,0;5.3404,4.4895,0;8.3367,3.2127,0;3.3434,5.4954,0;2.3404,4.4984,0;10.3337,2.2068,0;11.3367,3.2039,0;6.8459,6.3511,0;6.8312,1.3511,0;1.735,2.0001,0;11.9421,5.7021,0;2.6025,2.4976,0;11.0746,5.2046,0;4.3404,4.4925,0;9.3367,3.2098,0;3.3404,4.4954,0;10.3367,3.2068,0;6.843,5.3511,0;6.8341,2.3511,0;6.84,4.3511,0;6.8371,3.3511,0;0,2.0104,0;12.8096,7.2047,0;5.843,5.3541,0;7.8341,2.3482,0;4.3375,3.4925,0;9.3396,4.2098,0;5.8379,3.622,0;7.8392,4.0802,0;2.9725,3.8625,0;3.9674,2.1275,0;9.7097,5.5747,0;10.7046,3.8397,0;7.84,4.3482,0;5.8371,3.3541,0;3.47,2.995,0;10.2071,4.7072,0;6.8563,9.8615,0;6.8208,-2.1593,0;5.5539,9.1185,0;8.1542,9.1108,0;8.1232,-1.4162,0;5.5229,-1.4086,0;0,-.5,0;14.9762,5.9367,0;-1.3001,.2469,0;14.9884,7.436,0;5.5484,7.6139,0;8.1509,7.6062,0;8.1287,.0883,0;5.5262,.096,0;1.3001,.2469,0;13.6749,5.1918,0;-1.3012,1.7514,0;13.6904,8.1969,0;3.8434,5.4939,0;2.8434,5.4969,0;3.3449,5.9954,0;2.3419,4.9984,0;2.339,3.9984,0;1.8404,4.4998,0;9.8337,2.2083,0;10.8337,2.2053,0;10.3322,1.7068,0;11.3352,2.7039,0;11.3381,3.7039,0;11.8367,3.2024,0;6.3459,6.3526,0;7.3459,6.3496,0;7.3312,1.3497,0;6.3312,1.3526,0;1.4863,2.4339,0;1.9837,1.5664,0;11.6934,6.1358,0;12.1908,5.2683,0;2.3538,2.9313,0;2.8512,2.0638,0;10.8259,5.6384,0;11.3233,4.7709,0;4.3419,4.9925,0;9.3352,2.7098,0;3.339,3.9954,0;10.3381,3.7068,0;7.343,5.3496,0;6.3341,2.3526,0;6.34,4.3526,0;7.3371,3.3496,0;5.5943,5.7878,0;8.0828,1.9144,0;4.7698,3.2412,0;8.9074,4.461,0;8.0913,4.7804,0;5.5858,2.9218,0;

Duplicates CHEMBL109992;CHEMBL112930;CHEMBL322477

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109992.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109992.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109992.sdf

Formula	C₄₂H₅₆N₆O₈S₂
MW	837.06
InChIKey	KLRIZXBSDAYEGJ-XAIUAXLWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	58
Number_Rings	4
Number_Bonds	117
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	14
HB_Donor	6
HB_Acceptor	10
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	2.99
logP	6.0518
PSA	233.54
MR	223.65
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.58934
PM7_Total_Energy_ev	-9748.45346
PM7_Electronic_Energy_ev	-132516.46591
PM7_Dipole_Debye	11.89818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.737
PM7_LUMO_Energy_ev	-0.312
PM7_COSMO_Area_square_ang	675.37
PM7_COSMO_Volue_cubic_ang	1043.71
PM7_Electron_Affinity_ev	0.312
PM7_Ionization_Energy_ev	9.737
PM7_Energy_Gap_ev	9.425
PM7_Global_Hardness_ev	4.7125
PM7_Global_Softness_ev	0.21220159151193635
PM7_Chemical_Potential_ev	-5.0245
PM7_Electronigativity_ev	5.0245
PM7_Back_Donation_Energy_ev	-1.178125
PM7_Electrophilicity_ev	2.678578275862069
OPENEYE_Name	(2~{R})-~{N}-[(1~{S},2~{S},3~{R},4~{S})-1-benzyl-2,3-dihydroxy-4-[[(2~{S})-3-methyl-2-[2-(2-pyridyl)ethylsulfonylamino]butanoyl]amino]-5-phenyl-pentyl]-3-methyl-2-[2-(2-pyridyl)ethylsulfonylamino]butanamide
SMILES	c1ccc(cc1)CC(C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NS(=O)(=O)CCc3ccccn3)O)O)NC(=O)C(C(C)C)NS(=O)(=O)CCc4ccccn4
Canonical_SMILES	O[C@H]([C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NS(=O)(=O)CCc1ccccn1)O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)NS(=O)(=O)CCc1ccccn1
InChI	1/C42H56N6O8S2/c1-29(2)37(47-57(53,54)25-21-33-19-11-13-23-43-33)41(51)45-35(27-31-15-7-5-8-16-31)39(49)40(50)36(28-32-17-9-6-10-18-32)46-42(52)38(30(3)4)48-58(55,56)26-22-34-20-12-14-24-44-34/h5-20,23-24,29-30,35-40,47-50H,21-22,25-28H2,1-4H3,(H,45,51)(H,46,52)/f/h45-46H
InChI_3D	1S/C42H56N6O8S2/c1-29(2)37(47-57(53,54)25-21-33-19-11-13-23-43-33)41(51)45-35(27-31-15-7-5-8-16-31)39(49)40(50)36(28-32-17-9-6-10-18-32)46-42(52)38(30(3)4)48-58(55,56)26-22-34-20-12-14-24-44-34/h5-20,23-24,29-30,35-40,47-50H,21-22,25-28H2,1-4H3,(H,45,51)(H,46,52)/t35-,36-,37-,38+,39+,40-/m0/s1
AuxInfo	1/1/N:25,26,27,28,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,31,32,17,18,33,34,29,30,37,38,19,20,21,22,39,40,35,36,41,42,23,24,43,44,45,46,47,48,55,56,49,50,51,52,53,54,57,58/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54,55,56)(57,58)/gE:(1,2)/F:m/E:m/CRV:57.6,58.6/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d7;d8;s3;d4;s5;d6;s7;s8;s9;s10;d11s12;d13s14;d15;d16;;;;;;;s19;s20;s21;s22;s31;s32;s23;s24;s25s26s35;s27s28s36;s29;s30;s39;s40s41;d17s21;d18s22;s23s39;s24s40;s35;s36;d23;d24;;;;;s41;s42;s33s47d51d52;s34s48d53d54;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s41;s42;s45;s46;s47;s48;s55;s56;/rC:6.8548,9.3615,0;6.8223,-1.6593,0;5.9859,8.8666,0;7.7208,8.8614,0;7.6913,-1.1643,0;5.9563,-1.1592,0;;14.5447,6.1892,0;-.8675,.4975,0;14.5535,7.1892,0;5.9829,7.8614,0;7.7179,7.8562,0;7.6942,-.1591,0;5.9592,-.154,0;.8675,.4975,0;13.6772,5.6918,0;-.8675,1.5027,0;13.686,7.6969,0;6.8489,7.3511,0;6.8282,.3511,0;.8675,1.5027,0;12.8096,6.1995,0;5.3404,4.4895,0;8.3367,3.2127,0;3.3434,5.4954,0;2.3404,4.4984,0;10.3337,2.2068,0;11.3367,3.2039,0;6.8459,6.3511,0;6.8312,1.3511,0;1.735,2.0001,0;11.9421,5.7021,0;2.6025,2.4976,0;11.0746,5.2046,0;4.3404,4.4925,0;9.3367,3.2098,0;3.3404,4.4954,0;10.3367,3.2068,0;6.843,5.3511,0;6.8341,2.3511,0;6.84,4.3511,0;6.8371,3.3511,0;0,2.0104,0;12.8096,7.2047,0;5.843,5.3541,0;7.8341,2.3482,0;4.3375,3.4925,0;9.3396,4.2098,0;5.8379,3.622,0;7.8392,4.0802,0;2.9725,3.8625,0;3.9674,2.1275,0;9.7097,5.5747,0;10.7046,3.8397,0;7.84,4.3482,0;5.8371,3.3541,0;3.47,2.995,0;10.2071,4.7072,0;6.8563,9.8615,0;6.8208,-2.1593,0;5.5539,9.1185,0;8.1542,9.1108,0;8.1232,-1.4162,0;5.5229,-1.4086,0;0,-.5,0;14.9762,5.9367,0;-1.3001,.2469,0;14.9884,7.436,0;5.5484,7.6139,0;8.1509,7.6062,0;8.1287,.0883,0;5.5262,.096,0;1.3001,.2469,0;13.6749,5.1918,0;-1.3012,1.7514,0;13.6904,8.1969,0;3.8434,5.4939,0;2.8434,5.4969,0;3.3449,5.9954,0;2.3419,4.9984,0;2.339,3.9984,0;1.8404,4.4998,0;9.8337,2.2083,0;10.8337,2.2053,0;10.3322,1.7068,0;11.3352,2.7039,0;11.3381,3.7039,0;11.8367,3.2024,0;6.3459,6.3526,0;7.3459,6.3496,0;7.3312,1.3497,0;6.3312,1.3526,0;1.4863,2.4339,0;1.9837,1.5664,0;11.6934,6.1358,0;12.1908,5.2683,0;2.3538,2.9313,0;2.8512,2.0638,0;10.8259,5.6384,0;11.3233,4.7709,0;4.3419,4.9925,0;9.3352,2.7098,0;3.339,3.9954,0;10.3381,3.7068,0;7.343,5.3496,0;6.3341,2.3526,0;6.34,4.3526,0;7.3371,3.3496,0;5.5943,5.7878,0;8.0828,1.9144,0;4.7698,3.2412,0;8.9074,4.461,0;8.0913,4.7804,0;5.5858,2.9218,0;
Duplicates	CHEMBL109992;CHEMBL112930;CHEMBL322477
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109992.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109992.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109992.sdf