CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105105 (5305)

Formula C₂₇H₃₅N₃O₅S₂

MW 545.71

InChIKey JQGGKGPCDTUUGX-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.17

logP 4.9156

PSA 168

MR 147.238

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.71627

PM7_Total_Energy_ev -6178.51595

PM7_Electronic_Energy_ev -64666.3664

PM7_Dipole_Debye 4.92191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.011

PM7_LUMO_Energy_ev -0.869

PM7_COSMO_Area_square_ang 484.76

PM7_COSMO_Volue_cubic_ang 675.75

PM7_Electron_Affinity_ev 0.869

PM7_Ionization_Energy_ev 9.011

PM7_Energy_Gap_ev 8.142

PM7_Global_Hardness_ev 4.071

PM7_Global_Softness_ev 0.24563989191844757

PM7_Chemical_Potential_ev -4.94

PM7_Electronigativity_ev 4.94

PM7_Back_Donation_Energy_ev -1.01775

PM7_Electrophilicity_ev 2.9972488332105134

OPENEYE_Name methyl (2~{S})-2-[[1-[[(2~{S})-2-acetylsulfanyl-4-methyl-pentanoyl]amino]cyclopentanecarbonyl]amino]-3-[6-(2-thienyl)-3-pyridyl]propanoate

SMILES c1cc(sc1)c2ccc(cn2)CC(C(=O)OC)NC(=O)C3(CCCC3)NC(=O)C(CC(C)C)SC(=O)C

Canonical_SMILES COC(=O)[C@@H](NC(=O)C1(CCCC1)NC(=O)[C@@H](SC(=O)C)CC(C)C)Cc1ccc(nc1)c1cccs1

InChI 1/C27H35N3O5S2/c1-17(2)14-23(37-18(3)31)24(32)30-27(11-5-6-12-27)26(34)29-21(25(33)35-4)15-19-9-10-20(28-16-19)22-8-7-13-36-22/h7-10,13,16-17,21,23H,5-6,11-12,14-15H2,1-4H3,(H,29,34)(H,30,32)/f/h29-30H

InChI_3D 1S/C27H35N3O5S2/c1-17(2)14-23(37-18(3)31)24(32)30-27(11-5-6-12-27)26(34)29-21(25(33)35-4)15-19-9-10-20(28-16-19)22-8-7-13-36-22/h7-10,13,16-17,21,23H,5-6,11-12,14-15H2,1-4H3,(H,29,34)(H,30,32)/t21-,23-/m0/s1

AuxInfo 1/1/N:20,21,19,22,14,15,1,4,2,3,16,17,6,24,23,5,27,13,7,8,26,9,25,11,12,10,18,28,29,30,34,32,33,31,35,36,37/E:(1,2)(5,6)(11,12)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s2d5;s3;d4s8;;;;;;s14;s14;s15;s10s16s17;s13;;;;s7;;s11s24;s12s23;s20s21s24;s5d8;s10s26;s11s18;d10;d11;d12;d13;s12s22;s6s9;s13s25;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;s29;s30;/rC:-3.3226,2.3323,0;;-.8675,.4975,0;-2.6492,1.591,0;.8675,1.5027,0;-2.8241,3.1992,0;.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;4.3301,-.5075,0;7.5497,.3195,0;2.0968,-1.3703,0;6.9371,2.6339,0;5.8418,-3.0023,0;6.7953,-2.6958,0;5.2538,-2.1917,0;6.7965,-1.6913,0;5.8444,-1.3847,0;6.0233,3.0402,0;10.1897,1.3346,0;10.6973,.0146,0;2.0943,-3.1024,0;1.7328,-.0038,0;8.8697,.8271,0;7.956,1.2333,0;2.5981,-.505,0;9.7835,.4209,0;0,2.0104,0;3.4634,-1.0063,0;6.5553,.2144,0;4.3316,.4925,0;8.138,-.4892,0;1.0968,-1.3689,0;7.7458,3.2222,0;2.5956,-2.2371,0;-1.844,2.9988,0;7.0422,1.6395,0;-3.8197,2.2786,0;0,-.5,0;-1.3001,.2469,0;-2.7516,1.1016,0;1.3012,1.7514,0;-3.0296,3.655,0;6.044,-3.4596,0;5.4083,-3.2517,0;7.2927,-2.6444,0;6.8981,-3.1851,0;4.8817,-2.5256,0;4.8831,-1.8562,0;6.8998,-1.2021,0;7.2938,-1.7436,0;6.2264,3.497,0;5.5664,3.2433,0;5.8202,2.5833,0;10.6466,1.1315,0;9.7328,1.5377,0;10.3928,1.7915,0;10.4942,-.4422,0;10.9004,.4715,0;11.1542,-.1885,0;2.527,-3.353,0;1.6617,-2.8517,0;1.8437,-3.535,0;1.9834,.4289,0;1.4822,-.4364,0;8.6666,.3702,0;9.0728,1.284,0;8.1591,1.6902,0;2.8487,-.0724,0;9.5804,-.036,0;3.4627,-1.5063,0;6.2612,.6187,0;

Duplicates CHEMBL105105

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105105.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105105.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105105.sdf

Formula	C₂₇H₃₅N₃O₅S₂
MW	545.71
InChIKey	JQGGKGPCDTUUGX-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.17
logP	4.9156
PSA	168
MR	147.238
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.71627
PM7_Total_Energy_ev	-6178.51595
PM7_Electronic_Energy_ev	-64666.3664
PM7_Dipole_Debye	4.92191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.011
PM7_LUMO_Energy_ev	-0.869
PM7_COSMO_Area_square_ang	484.76
PM7_COSMO_Volue_cubic_ang	675.75
PM7_Electron_Affinity_ev	0.869
PM7_Ionization_Energy_ev	9.011
PM7_Energy_Gap_ev	8.142
PM7_Global_Hardness_ev	4.071
PM7_Global_Softness_ev	0.24563989191844757
PM7_Chemical_Potential_ev	-4.94
PM7_Electronigativity_ev	4.94
PM7_Back_Donation_Energy_ev	-1.01775
PM7_Electrophilicity_ev	2.9972488332105134
OPENEYE_Name	methyl (2~{S})-2-[[1-[[(2~{S})-2-acetylsulfanyl-4-methyl-pentanoyl]amino]cyclopentanecarbonyl]amino]-3-[6-(2-thienyl)-3-pyridyl]propanoate
SMILES	c1cc(sc1)c2ccc(cn2)CC(C(=O)OC)NC(=O)C3(CCCC3)NC(=O)C(CC(C)C)SC(=O)C
Canonical_SMILES	COC(=O)[C@@H](NC(=O)C1(CCCC1)NC(=O)[C@@H](SC(=O)C)CC(C)C)Cc1ccc(nc1)c1cccs1
InChI	1/C27H35N3O5S2/c1-17(2)14-23(37-18(3)31)24(32)30-27(11-5-6-12-27)26(34)29-21(25(33)35-4)15-19-9-10-20(28-16-19)22-8-7-13-36-22/h7-10,13,16-17,21,23H,5-6,11-12,14-15H2,1-4H3,(H,29,34)(H,30,32)/f/h29-30H
InChI_3D	1S/C27H35N3O5S2/c1-17(2)14-23(37-18(3)31)24(32)30-27(11-5-6-12-27)26(34)29-21(25(33)35-4)15-19-9-10-20(28-16-19)22-8-7-13-36-22/h7-10,13,16-17,21,23H,5-6,11-12,14-15H2,1-4H3,(H,29,34)(H,30,32)/t21-,23-/m0/s1
AuxInfo	1/1/N:20,21,19,22,14,15,1,4,2,3,16,17,6,24,23,5,27,13,7,8,26,9,25,11,12,10,18,28,29,30,34,32,33,31,35,36,37/E:(1,2)(5,6)(11,12)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s2d5;s3;d4s8;;;;;;s14;s14;s15;s10s16s17;s13;;;;s7;;s11s24;s12s23;s20s21s24;s5d8;s10s26;s11s18;d10;d11;d12;d13;s12s22;s6s9;s13s25;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;s29;s30;/rC:-3.3226,2.3323,0;;-.8675,.4975,0;-2.6492,1.591,0;.8675,1.5027,0;-2.8241,3.1992,0;.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;4.3301,-.5075,0;7.5497,.3195,0;2.0968,-1.3703,0;6.9371,2.6339,0;5.8418,-3.0023,0;6.7953,-2.6958,0;5.2538,-2.1917,0;6.7965,-1.6913,0;5.8444,-1.3847,0;6.0233,3.0402,0;10.1897,1.3346,0;10.6973,.0146,0;2.0943,-3.1024,0;1.7328,-.0038,0;8.8697,.8271,0;7.956,1.2333,0;2.5981,-.505,0;9.7835,.4209,0;0,2.0104,0;3.4634,-1.0063,0;6.5553,.2144,0;4.3316,.4925,0;8.138,-.4892,0;1.0968,-1.3689,0;7.7458,3.2222,0;2.5956,-2.2371,0;-1.844,2.9988,0;7.0422,1.6395,0;-3.8197,2.2786,0;0,-.5,0;-1.3001,.2469,0;-2.7516,1.1016,0;1.3012,1.7514,0;-3.0296,3.655,0;6.044,-3.4596,0;5.4083,-3.2517,0;7.2927,-2.6444,0;6.8981,-3.1851,0;4.8817,-2.5256,0;4.8831,-1.8562,0;6.8998,-1.2021,0;7.2938,-1.7436,0;6.2264,3.497,0;5.5664,3.2433,0;5.8202,2.5833,0;10.6466,1.1315,0;9.7328,1.5377,0;10.3928,1.7915,0;10.4942,-.4422,0;10.9004,.4715,0;11.1542,-.1885,0;2.527,-3.353,0;1.6617,-2.8517,0;1.8437,-3.535,0;1.9834,.4289,0;1.4822,-.4364,0;8.6666,.3702,0;9.0728,1.284,0;8.1591,1.6902,0;2.8487,-.0724,0;9.5804,-.036,0;3.4627,-1.5063,0;6.2612,.6187,0;
Duplicates	CHEMBL105105
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105105.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105105.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105105.sdf