CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110865 (11769)

Formula C₄₂H₅₆N₆O₈S₂

MW 837.06

InChIKey FYYYKNWQBZKSCA-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 3.11

logP 6.0518

PSA 233.54

MR 223.65

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -285.4617

PM7_Total_Energy_ev -9748.49519

PM7_Electronic_Energy_ev -133279.53784

PM7_Dipole_Debye 8.0656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.869

PM7_LUMO_Energy_ev -0.4

PM7_COSMO_Area_square_ang 665.89

PM7_COSMO_Volue_cubic_ang 1050.21

PM7_Electron_Affinity_ev 0.4

PM7_Ionization_Energy_ev 9.869

PM7_Energy_Gap_ev 9.469

PM7_Global_Hardness_ev 4.7345

PM7_Global_Softness_ev 0.21121554546414617

PM7_Chemical_Potential_ev -5.1345

PM7_Electronigativity_ev 5.1345

PM7_Back_Donation_Energy_ev -1.183625

PM7_Electrophilicity_ev 2.7841472436371317

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

SMILES c1ccc(cc1)CC(C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NS(=O)(=O)CCc3ccncc3)O)O)NC(=O)C(C(C)C)NS(=O)(=O)CCc4ccncc4

Canonical_SMILES O[C@H]([C@@H]([C@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)NS(=O)(=O)CCc1ccncc1)O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NS(=O)(=O)CCc1ccncc1

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

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

AuxInfo 1/1/N:25,26,27,28,1,2,3,4,5,6,7,8,9,10,11,12,13,14,31,32,15,16,17,18,33,34,29,30,37,38,21,22,19,20,39,40,35,36,41,42,23,24,43,44,45,46,47,48,55,56,49,50,51,52,53,54,57,58/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;s3;d4;s5;d6;;;;;d11;s12;d13;s14;d7s8;d9s10;s11d12;s13d14;;;;;;;s19;s20;s21;s22;s31;s32;s23;s24;s25s26s35;s27s28s36;s29;s30;s39;s40s41;s15d16;s17d18;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:-3.2269,3.6071,0;-8.7372,-5.9372,0;-2.7243,2.7425,0;-4.2269,3.61,0;-9.2398,-5.0726,0;-7.7372,-5.9401,0;-3.2269,1.872,0;-4.7295,2.7395,0;-8.7372,-4.2021,0;-7.2346,-5.0696,0;-.8675,.4975,0;.8675,.4975,0;-10.9641,3.8631,0;-9.4616,4.7306,0;-.8675,1.5027,0;.8675,1.5027,0;-11.4667,4.7336,0;-9.9642,5.6012,0;-4.2321,1.866,0;-7.732,-4.1962,0;;-9.9641,3.866,0;-4.366,-1.366,0;-7.5981,-.9641,0;-3.134,-3.2321,0;-1.7679,-2.866,0;-9.8301,-.8301,0;-10.1962,.5359,0;-4.7321,1,0;-7.232,-3.3301,0;0,-1,0;-9.4641,3,0;-1,-1,0;-8.9641,2.134,0;-3.5,-1.866,0;-8.4641,-.4641,0;-2.634,-2.366,0;-9.3301,.0359,0;-5.2321,.134,0;-6.7321,-2.4641,0;-5.7321,-.7321,0;-6.2321,-1.5981,0;0,2.0104,0;-10.9693,5.6071,0;-4.366,-.366,0;-7.5981,-1.9641,0;-3,-1,0;-7.9641,.4019,0;-5.2321,-1.866,0;-6.7321,-.4641,0;-2,0,0;-2,-2,0;-7.5981,1.7679,0;-9.3301,.7679,0;-6.5981,-.2321,0;-5.366,-2.0981,0;-2,-1,0;-8.4641,1.2679,0;-2.9769,4.0401,0;-8.9872,-6.3702,0;-2.2243,2.7432,0;-4.4763,4.0434,0;-9.7398,-5.0733,0;-7.4879,-6.3735,0;-2.9756,1.4397,0;-5.2295,2.7409,0;-8.9885,-3.7698,0;-6.7346,-5.0711,0;-1.3001,.2469,0;1.3001,.2469,0;-11.2135,3.4297,0;-8.9616,4.7299,0;-1.3012,1.7514,0;1.3012,1.7514,0;-11.9667,4.7322,0;-9.7129,6.0334,0;-3.567,-2.9821,0;-2.701,-3.4821,0;-3.384,-3.6651,0;-1.5179,-2.433,0;-2.0179,-3.299,0;-1.3349,-3.116,0;-10.2631,-.5801,0;-9.3971,-1.0801,0;-10.0801,-1.2631,0;-10.4462,.1029,0;-9.9462,.9689,0;-10.6292,.7859,0;-4.299,.75,0;-5.1651,1.25,0;-7.6651,-3.0801,0;-6.799,-3.5801,0;0,-1.5,0;.5,-1,0;-9.0311,3.25,0;-9.8971,2.75,0;-1,-1.5,0;-1,-.5,0;-8.5311,2.384,0;-9.3971,1.884,0;-3.75,-2.299,0;-8.7141,-.8971,0;-2.384,-1.933,0;-9.0801,.4689,0;-5.6651,.384,0;-6.299,-2.7141,0;-5.299,-.9821,0;-6.6651,-1.3481,0;-3.933,-.116,0;-8.0311,-2.2141,0;-3.25,-.567,0;-7.4641,.4019,0;-6.5981,.2679,0;-5.366,-2.5981,0;

Duplicates CHEMBL110865;CHEMBL112578;CHEMBL322939

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110865.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110865.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110865.sdf

Formula	C₄₂H₅₆N₆O₈S₂
MW	837.06
InChIKey	FYYYKNWQBZKSCA-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	3.11
logP	6.0518
PSA	233.54
MR	223.65
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-285.4617
PM7_Total_Energy_ev	-9748.49519
PM7_Electronic_Energy_ev	-133279.53784
PM7_Dipole_Debye	8.0656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.869
PM7_LUMO_Energy_ev	-0.4
PM7_COSMO_Area_square_ang	665.89
PM7_COSMO_Volue_cubic_ang	1050.21
PM7_Electron_Affinity_ev	0.4
PM7_Ionization_Energy_ev	9.869
PM7_Energy_Gap_ev	9.469
PM7_Global_Hardness_ev	4.7345
PM7_Global_Softness_ev	0.21121554546414617
PM7_Chemical_Potential_ev	-5.1345
PM7_Electronigativity_ev	5.1345
PM7_Back_Donation_Energy_ev	-1.183625
PM7_Electrophilicity_ev	2.7841472436371317
OPENEYE_Name	(2~{R})-~{N}-[(1~{S},2~{R},3~{S},4~{S})-1-benzyl-2,3-dihydroxy-4-[[(2~{S})-3-methyl-2-[2-(4-pyridyl)ethylsulfonylamino]butanoyl]amino]-5-phenyl-pentyl]-3-methyl-2-[2-(4-pyridyl)ethylsulfonylamino]butanamide
SMILES	c1ccc(cc1)CC(C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NS(=O)(=O)CCc3ccncc3)O)O)NC(=O)C(C(C)C)NS(=O)(=O)CCc4ccncc4
Canonical_SMILES	O[C@H]([C@@H]([C@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)NS(=O)(=O)CCc1ccncc1)O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NS(=O)(=O)CCc1ccncc1
InChI	1/C42H56N6O8S2/c1-29(2)37(47-57(53,54)25-19-31-15-21-43-22-16-31)41(51)45-35(27-33-11-7-5-8-12-33)39(49)40(50)36(28-34-13-9-6-10-14-34)46-42(52)38(30(3)4)48-58(55,56)26-20-32-17-23-44-24-18-32/h5-18,21-24,29-30,35-40,47-50H,19-20,25-28H2,1-4H3,(H,45,51)(H,46,52)/f/h45-46H
InChI_3D	1S/C42H56N6O8S2/c1-29(2)37(47-57(53,54)25-19-31-15-21-43-22-16-31)41(51)45-35(27-33-11-7-5-8-12-33)39(49)40(50)36(28-34-13-9-6-10-14-34)46-42(52)38(30(3)4)48-58(55,56)26-20-32-17-23-44-24-18-32/h5-18,21-24,29-30,35-40,47-50H,19-20,25-28H2,1-4H3,(H,45,51)(H,46,52)/t35-,36-,37-,38+,39-,40+/m0/s1
AuxInfo	1/1/N:25,26,27,28,1,2,3,4,5,6,7,8,9,10,11,12,13,14,31,32,15,16,17,18,33,34,29,30,37,38,21,22,19,20,39,40,35,36,41,42,23,24,43,44,45,46,47,48,55,56,49,50,51,52,53,54,57,58/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;s3;d4;s5;d6;;;;;d11;s12;d13;s14;d7s8;d9s10;s11d12;s13d14;;;;;;;s19;s20;s21;s22;s31;s32;s23;s24;s25s26s35;s27s28s36;s29;s30;s39;s40s41;s15d16;s17d18;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:-3.2269,3.6071,0;-8.7372,-5.9372,0;-2.7243,2.7425,0;-4.2269,3.61,0;-9.2398,-5.0726,0;-7.7372,-5.9401,0;-3.2269,1.872,0;-4.7295,2.7395,0;-8.7372,-4.2021,0;-7.2346,-5.0696,0;-.8675,.4975,0;.8675,.4975,0;-10.9641,3.8631,0;-9.4616,4.7306,0;-.8675,1.5027,0;.8675,1.5027,0;-11.4667,4.7336,0;-9.9642,5.6012,0;-4.2321,1.866,0;-7.732,-4.1962,0;;-9.9641,3.866,0;-4.366,-1.366,0;-7.5981,-.9641,0;-3.134,-3.2321,0;-1.7679,-2.866,0;-9.8301,-.8301,0;-10.1962,.5359,0;-4.7321,1,0;-7.232,-3.3301,0;0,-1,0;-9.4641,3,0;-1,-1,0;-8.9641,2.134,0;-3.5,-1.866,0;-8.4641,-.4641,0;-2.634,-2.366,0;-9.3301,.0359,0;-5.2321,.134,0;-6.7321,-2.4641,0;-5.7321,-.7321,0;-6.2321,-1.5981,0;0,2.0104,0;-10.9693,5.6071,0;-4.366,-.366,0;-7.5981,-1.9641,0;-3,-1,0;-7.9641,.4019,0;-5.2321,-1.866,0;-6.7321,-.4641,0;-2,0,0;-2,-2,0;-7.5981,1.7679,0;-9.3301,.7679,0;-6.5981,-.2321,0;-5.366,-2.0981,0;-2,-1,0;-8.4641,1.2679,0;-2.9769,4.0401,0;-8.9872,-6.3702,0;-2.2243,2.7432,0;-4.4763,4.0434,0;-9.7398,-5.0733,0;-7.4879,-6.3735,0;-2.9756,1.4397,0;-5.2295,2.7409,0;-8.9885,-3.7698,0;-6.7346,-5.0711,0;-1.3001,.2469,0;1.3001,.2469,0;-11.2135,3.4297,0;-8.9616,4.7299,0;-1.3012,1.7514,0;1.3012,1.7514,0;-11.9667,4.7322,0;-9.7129,6.0334,0;-3.567,-2.9821,0;-2.701,-3.4821,0;-3.384,-3.6651,0;-1.5179,-2.433,0;-2.0179,-3.299,0;-1.3349,-3.116,0;-10.2631,-.5801,0;-9.3971,-1.0801,0;-10.0801,-1.2631,0;-10.4462,.1029,0;-9.9462,.9689,0;-10.6292,.7859,0;-4.299,.75,0;-5.1651,1.25,0;-7.6651,-3.0801,0;-6.799,-3.5801,0;0,-1.5,0;.5,-1,0;-9.0311,3.25,0;-9.8971,2.75,0;-1,-1.5,0;-1,-.5,0;-8.5311,2.384,0;-9.3971,1.884,0;-3.75,-2.299,0;-8.7141,-.8971,0;-2.384,-1.933,0;-9.0801,.4689,0;-5.6651,.384,0;-6.299,-2.7141,0;-5.299,-.9821,0;-6.6651,-1.3481,0;-3.933,-.116,0;-8.0311,-2.2141,0;-3.25,-.567,0;-7.4641,.4019,0;-6.5981,.2679,0;-5.366,-2.5981,0;
Duplicates	CHEMBL110865;CHEMBL112578;CHEMBL322939
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110865.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110865.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110865.sdf