CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196317 (2539085)

Formula C₄₄H₅₆N₆O₈

MW 796.96

InChIKey UHXABOIAUGNRNG-VGCFONLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 58

Number_Rings 4

Number_Bonds 117

Rotat_Bonds 23

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 14

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 7

logP 6.074

PSA 175.48

MR 229.379

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.58623

PM7_Total_Energy_ev -9640.1146

PM7_Electronic_Energy_ev -108332.82096

PM7_Dipole_Debye 0.43109

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.125

PM7_LUMO_Energy_ev -0.788

PM7_COSMO_Area_square_ang 824.76

PM7_COSMO_Volue_cubic_ang 1005.36

PM7_Electron_Affinity_ev 0.788

PM7_Ionization_Energy_ev 9.125

PM7_Energy_Gap_ev 8.337

PM7_Global_Hardness_ev 4.1685

PM7_Global_Softness_ev 0.23989444644356483

PM7_Chemical_Potential_ev -4.9565

PM7_Electronigativity_ev 4.9565

PM7_Back_Donation_Energy_ev -1.042125

PM7_Electrophilicity_ev 2.9467305085762265

OPENEYE_Name ethyl ~{N}-[(1~{S})-1-[(2~{S})-2-[[3-[4-[3-[[(2~{S})-1-[(2~{S})-2-(ethoxycarbonylamino)-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]buta-1,3-diynyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-3-methyl-butyl]carbamate

SMILES C(#Cc1cccc(c1)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)OCC)C#Cc3cccc(c3)NC(=O)C4CCCN4C(=O)C(CC(C)C)NC(=O)OCC

Canonical_SMILES CCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc(c1)C#CC#Cc1cccc(c1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC)CC(C)C)CC(C)C

InChI 1/C44H56N6O8/c1-7-57-43(55)47-35(25-29(3)4)41(53)49-23-13-21-37(49)39(51)45-33-19-11-17-31(27-33)15-9-10-16-32-18-12-20-34(28-32)46-40(52)38-22-14-24-50(38)42(54)36(26-30(5)6)48-44(56)58-8-2/h11-12,17-20,27-30,35-38H,7-8,13-14,21-26H2,1-6H3,(H,45,51)(H,46,52)(H,47,55)(H,48,56)/f/h45-48H

InChI_3D 1S/C44H56N6O8/c1-7-57-43(55)47-35(25-29(3)4)41(53)49-23-13-21-37(49)39(51)45-33-19-11-17-31(27-33)15-9-10-16-32-18-12-20-34(28-32)46-40(52)38-22-14-24-50(38)42(54)36(26-30(5)6)48-44(56)58-8-2/h11-12,17-20,27-30,35-38H,7-8,13-14,21-26H2,1-6H3,(H,45,51)(H,46,52)(H,47,55)(H,48,56)/t35-,36-,37-,38-/m0/s1

AuxInfo 1/1/N:31,32,33,34,35,36,39,40,1,2,5,6,23,24,3,4,7,8,9,10,25,26,27,28,37,38,11,12,43,44,13,14,15,16,41,42,29,30,17,18,19,20,21,22,47,48,49,50,45,46,51,52,53,54,55,56,57,58/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)(3,4)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;;d5;d6;s5;s6;;;s3s7d11;s4s8d12;d9s11;d10s12;;;;;;;;;s23;s24;s23;s24;s17s25;s18s26;;;;;;;;;s31;s32;s19s37;s20s38;s33s34s37;s35s36s38;s19s27s29;s20s28s30;s15s17;s16s18;s21s41;s22s42;d17;d18;d19;d20;d21;d22;s21s39;s22s40;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s47;s48;s49;s50;/rC:2.3173,-2.5267,0;1.8176,-3.3929,0;2.817,-1.6605,0;1.318,-4.2592,0;4.8201,.0716,0;.8215,-6.8604,0;4.3166,-.7925,0;1.3174,-5.992,0;4.3184,.9427,0;-.1837,-6.8622,0;2.8149,.0768,0;-.1869,-5.1272,0;3.3166,-.7943,0;.8183,-5.1254,0;3.3133,.9497,0;-.693,-5.9957,0;1.8142,1.8173,0;-2.9446,-5.1338,0;.4981,3.2926,0;-4.2308,-4.3586,0;-2.1007,3.7886,0;-5.9613,-2.3573,0;;-2.2798,-2.6535,0;1.0015,0,0;-1.7784,-3.5204,0;-.3065,.9518,0;-3.2572,-2.8647,0;1.3133,.9518,0;-2.4462,-4.2668,0;-2.9706,6.2873,0;-6.8255,.1433,0;1.4955,5.0262,0;1.1274,6.3916,0;-6.5984,-6.4549,0;-6.9634,-5.0886,0;.13,4.6581,0;-5.5971,-4.7236,0;-2.969,5.2873,0;-6.8262,-.8567,0;-.3687,3.7913,0;-5.0965,-3.858,0;.6287,5.5249,0;-6.0978,-5.5893,0;.5008,1.5426,0;-3.3644,-3.8593,0;2.8142,1.8162,0;-2.443,-5.9989,0;-1.2355,4.2899,0;-5.9621,-3.3573,0;1.3151,2.6838,0;-3.9446,-5.1356,0;1.3634,3.7939,0;-4.2316,-5.3586,0;-2.0992,2.7886,0;-5.0949,-1.858,0;-2.9675,4.2873,0;-6.827,-1.8567,0;5.3201,.0703,0;1.0729,-7.2926,0;4.5662,-1.2257,0;1.8174,-5.9911,0;4.5702,1.3747,0;-.4316,-7.2964,0;2.3149,.0758,0;-.4364,-4.6939,0;.0518,-.4973,0;-.4893,-.1031,0;-1.8234,-2.4493,0;-2.4355,-2.1783,0;1.4904,-.1047,0;.9488,-.4972,0;-1.4429,-3.8912,0;-1.3743,-3.2259,0;-.7634,.7487,0;-.5571,1.3845,0;-3.3101,-2.3675,0;-3.7572,-2.8643,0;1.7697,.7476,0;-2.0409,-4.5597,0;-3.4706,6.2865,0;-2.4706,6.2881,0;-2.9713,6.7873,0;-7.3255,.1437,0;-6.3255,.1429,0;-6.8251,.6433,0;1.7448,5.4596,0;1.2461,4.5928,0;1.9289,4.7768,0;1.5608,6.1423,0;.694,6.641,0;1.3767,6.825,0;-6.1656,-6.7053,0;-7.0312,-6.2046,0;-6.8487,-6.8878,0;-6.7131,-4.6558,0;-7.2137,-5.5215,0;-7.3962,-4.8383,0;-.3034,4.9074,0;.5634,4.4087,0;-6.0299,-4.4733,0;-5.1643,-4.974,0;-2.469,5.2881,0;-3.469,5.2865,0;-6.3262,-.8571,0;-7.3262,-.8563,0;-.618,3.3579,0;-4.8461,-3.4252,0;.1953,5.7742,0;-5.6649,-5.8396,0;3.0647,2.249,0;-2.6922,-6.4324,0;-1.2362,4.7899,0;-6.3953,-3.607,0;

Duplicates CHEMBL5196317

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196317.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196317.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196317.sdf

Formula	C₄₄H₅₆N₆O₈
MW	796.96
InChIKey	UHXABOIAUGNRNG-VGCFONLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	58
Number_Rings	4
Number_Bonds	117
Rotat_Bonds	23
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	14
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	7
logP	6.074
PSA	175.48
MR	229.379
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.58623
PM7_Total_Energy_ev	-9640.1146
PM7_Electronic_Energy_ev	-108332.82096
PM7_Dipole_Debye	0.43109
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.125
PM7_LUMO_Energy_ev	-0.788
PM7_COSMO_Area_square_ang	824.76
PM7_COSMO_Volue_cubic_ang	1005.36
PM7_Electron_Affinity_ev	0.788
PM7_Ionization_Energy_ev	9.125
PM7_Energy_Gap_ev	8.337
PM7_Global_Hardness_ev	4.1685
PM7_Global_Softness_ev	0.23989444644356483
PM7_Chemical_Potential_ev	-4.9565
PM7_Electronigativity_ev	4.9565
PM7_Back_Donation_Energy_ev	-1.042125
PM7_Electrophilicity_ev	2.9467305085762265
OPENEYE_Name	ethyl ~{N}-[(1~{S})-1-[(2~{S})-2-[[3-[4-[3-[[(2~{S})-1-[(2~{S})-2-(ethoxycarbonylamino)-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]buta-1,3-diynyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-3-methyl-butyl]carbamate
SMILES	C(#Cc1cccc(c1)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)OCC)C#Cc3cccc(c3)NC(=O)C4CCCN4C(=O)C(CC(C)C)NC(=O)OCC
Canonical_SMILES	CCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc(c1)C#CC#Cc1cccc(c1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC)CC(C)C)CC(C)C
InChI	1/C44H56N6O8/c1-7-57-43(55)47-35(25-29(3)4)41(53)49-23-13-21-37(49)39(51)45-33-19-11-17-31(27-33)15-9-10-16-32-18-12-20-34(28-32)46-40(52)38-22-14-24-50(38)42(54)36(26-30(5)6)48-44(56)58-8-2/h11-12,17-20,27-30,35-38H,7-8,13-14,21-26H2,1-6H3,(H,45,51)(H,46,52)(H,47,55)(H,48,56)/f/h45-48H
InChI_3D	1S/C44H56N6O8/c1-7-57-43(55)47-35(25-29(3)4)41(53)49-23-13-21-37(49)39(51)45-33-19-11-17-31(27-33)15-9-10-16-32-18-12-20-34(28-32)46-40(52)38-22-14-24-50(38)42(54)36(26-30(5)6)48-44(56)58-8-2/h11-12,17-20,27-30,35-38H,7-8,13-14,21-26H2,1-6H3,(H,45,51)(H,46,52)(H,47,55)(H,48,56)/t35-,36-,37-,38-/m0/s1
AuxInfo	1/1/N:31,32,33,34,35,36,39,40,1,2,5,6,23,24,3,4,7,8,9,10,25,26,27,28,37,38,11,12,43,44,13,14,15,16,41,42,29,30,17,18,19,20,21,22,47,48,49,50,45,46,51,52,53,54,55,56,57,58/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)(3,4)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;;d5;d6;s5;s6;;;s3s7d11;s4s8d12;d9s11;d10s12;;;;;;;;;s23;s24;s23;s24;s17s25;s18s26;;;;;;;;;s31;s32;s19s37;s20s38;s33s34s37;s35s36s38;s19s27s29;s20s28s30;s15s17;s16s18;s21s41;s22s42;d17;d18;d19;d20;d21;d22;s21s39;s22s40;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s47;s48;s49;s50;/rC:2.3173,-2.5267,0;1.8176,-3.3929,0;2.817,-1.6605,0;1.318,-4.2592,0;4.8201,.0716,0;.8215,-6.8604,0;4.3166,-.7925,0;1.3174,-5.992,0;4.3184,.9427,0;-.1837,-6.8622,0;2.8149,.0768,0;-.1869,-5.1272,0;3.3166,-.7943,0;.8183,-5.1254,0;3.3133,.9497,0;-.693,-5.9957,0;1.8142,1.8173,0;-2.9446,-5.1338,0;.4981,3.2926,0;-4.2308,-4.3586,0;-2.1007,3.7886,0;-5.9613,-2.3573,0;;-2.2798,-2.6535,0;1.0015,0,0;-1.7784,-3.5204,0;-.3065,.9518,0;-3.2572,-2.8647,0;1.3133,.9518,0;-2.4462,-4.2668,0;-2.9706,6.2873,0;-6.8255,.1433,0;1.4955,5.0262,0;1.1274,6.3916,0;-6.5984,-6.4549,0;-6.9634,-5.0886,0;.13,4.6581,0;-5.5971,-4.7236,0;-2.969,5.2873,0;-6.8262,-.8567,0;-.3687,3.7913,0;-5.0965,-3.858,0;.6287,5.5249,0;-6.0978,-5.5893,0;.5008,1.5426,0;-3.3644,-3.8593,0;2.8142,1.8162,0;-2.443,-5.9989,0;-1.2355,4.2899,0;-5.9621,-3.3573,0;1.3151,2.6838,0;-3.9446,-5.1356,0;1.3634,3.7939,0;-4.2316,-5.3586,0;-2.0992,2.7886,0;-5.0949,-1.858,0;-2.9675,4.2873,0;-6.827,-1.8567,0;5.3201,.0703,0;1.0729,-7.2926,0;4.5662,-1.2257,0;1.8174,-5.9911,0;4.5702,1.3747,0;-.4316,-7.2964,0;2.3149,.0758,0;-.4364,-4.6939,0;.0518,-.4973,0;-.4893,-.1031,0;-1.8234,-2.4493,0;-2.4355,-2.1783,0;1.4904,-.1047,0;.9488,-.4972,0;-1.4429,-3.8912,0;-1.3743,-3.2259,0;-.7634,.7487,0;-.5571,1.3845,0;-3.3101,-2.3675,0;-3.7572,-2.8643,0;1.7697,.7476,0;-2.0409,-4.5597,0;-3.4706,6.2865,0;-2.4706,6.2881,0;-2.9713,6.7873,0;-7.3255,.1437,0;-6.3255,.1429,0;-6.8251,.6433,0;1.7448,5.4596,0;1.2461,4.5928,0;1.9289,4.7768,0;1.5608,6.1423,0;.694,6.641,0;1.3767,6.825,0;-6.1656,-6.7053,0;-7.0312,-6.2046,0;-6.8487,-6.8878,0;-6.7131,-4.6558,0;-7.2137,-5.5215,0;-7.3962,-4.8383,0;-.3034,4.9074,0;.5634,4.4087,0;-6.0299,-4.4733,0;-5.1643,-4.974,0;-2.469,5.2881,0;-3.469,5.2865,0;-6.3262,-.8571,0;-7.3262,-.8563,0;-.618,3.3579,0;-4.8461,-3.4252,0;.1953,5.7742,0;-5.6649,-5.8396,0;3.0647,2.249,0;-2.6922,-6.4324,0;-1.2362,4.7899,0;-6.3953,-3.607,0;
Duplicates	CHEMBL5196317
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196317.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196317.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196317.sdf