CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109221 (9900)

Formula C₄₂H₅₂N₆O₈

MW 768.91

InChIKey TZYOFBHYLHBTFK-VGCFONLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 56

Number_Rings 4

Number_Bonds 111

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 14

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 4.12

logP 5.4188

PSA 201.1

MR 209.07

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.58582

PM7_Total_Energy_ev -9341.3336

PM7_Electronic_Energy_ev -120268.10982

PM7_Dipole_Debye 8.98408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.669

PM7_LUMO_Energy_ev -0.344

PM7_COSMO_Area_square_ang 674.8

PM7_COSMO_Volue_cubic_ang 972.13

PM7_Electron_Affinity_ev 0.344

PM7_Ionization_Energy_ev 9.669

PM7_Energy_Gap_ev 9.325

PM7_Global_Hardness_ev 4.6625

PM7_Global_Softness_ev 0.21447721179624665

PM7_Chemical_Potential_ev -5.0065

PM7_Electronigativity_ev 5.0065

PM7_Back_Donation_Energy_ev -1.165625

PM7_Electrophilicity_ev 2.6879401876675604

OPENEYE_Name 4-pyridylmethyl ~{N}-[(1~{S})-1-[[(1~{S},2~{S},3~{R},4~{S})-1-benzyl-2,3-dihydroxy-4-[[(2~{R})-3-methyl-2-(4-pyridylmethoxycarbonylamino)butanoyl]amino]-5-phenyl-pentyl]carbamoyl]-2-methyl-propyl]carbamate

SMILES c1ccc(cc1)CC(C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)OCc3ccncc3)O)O)NC(=O)C(C(C)C)NC(=O)OCc4ccncc4

Canonical_SMILES O[C@H]([C@@H]([C@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)NC(=O)OCc1ccncc1)O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)OCc1ccncc1

InChI 1/C42H52N6O8/c1-27(2)35(47-41(53)55-25-31-15-19-43-20-16-31)39(51)45-33(23-29-11-7-5-8-12-29)37(49)38(50)34(24-30-13-9-6-10-14-30)46-40(52)36(28(3)4)48-42(54)56-26-32-17-21-44-22-18-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/f/h45-48H

InChI_3D 1S/C42H52N6O8/c1-27(2)35(47-41(53)55-25-31-15-19-43-20-16-31)39(51)45-33(23-29-11-7-5-8-12-29)37(49)38(50)34(24-30-13-9-6-10-14-30)46-40(52)36(28(3)4)48-42(54)56-26-32-17-21-44-22-18-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35-,36+,37-,38+/m0/s1

AuxInfo 1/1/N:27,28,29,30,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,31,32,33,34,37,38,19,20,21,22,39,40,35,36,41,42,23,24,25,26,43,44,45,46,47,48,53,54,49,50,51,52,55,56/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)/gE:(1,2)(3,4)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;;d11;s12;d13;s14;d7s8;d9s10;s11d12;s13d14;;;;;;;;;s19;s20;s21;s22;s23;s24;s27s28s35;s29s30s36;s31;s32;s39;s40s41;s15d16;s17d18;s23s39;s24s40;s25s35;s26s36;d23;d24;d25;d26;s41;s42;s25s33;s26s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s41;s42;s45;s46;s47;s48;s53;s54;/rC:4.7052,-8.6033,0;-5.4887,-2.7179,0;4.7081,-7.6032,0;3.8406,-9.1058,0;-5.4916,-3.7179,0;-4.6241,-2.2153,0;3.8375,-7.1006,0;2.97,-8.6032,0;-4.621,-4.2205,0;-3.7535,-2.7179,0;-.8675,.4975,0;.8675,.4975,0;-8.5608,-6.8276,0;-7.6932,-8.3302,0;-.8675,1.5027,0;.8675,1.5027,0;-9.4313,-7.3302,0;-8.5638,-8.8328,0;2.9641,-7.5981,0;-3.7476,-3.7231,0;;-7.6962,-7.3301,0;1.2321,-4.866,0;-2.866,-5.9641,0;.866,-2.5,0;-5.0981,-6.8301,0;3.0981,-3.634,0;2.7321,-2.2679,0;-3,-8.1962,0;-4.366,-8.5622,0;2.0981,-7.0981,0;-2.2321,-4.5981,0;0,-1,0;-6.8301,-6.8301,0;1.7321,-4,0;-3.366,-6.8301,0;2.2321,-3.134,0;-3.866,-7.6962,0;1.2321,-6.5981,0;-1.366,-5.0981,0;.366,-6.0981,0;-.5,-5.5981,0;0,2.0104,0;-9.4372,-8.3353,0;1.7321,-5.7321,0;-1.866,-5.9641,0;.866,-3.5,0;-4.2321,-6.3301,0;.2321,-4.866,0;-3.366,-5.0981,0;1.7321,-2,0;-5.0981,-7.8301,0;-.134,-6.9641,0;0,-4.7321,0;0,-2,0;-5.9641,-6.3301,0;5.1382,-8.8533,0;-5.9217,-2.4679,0;5.1414,-7.3539,0;3.8413,-9.6058,0;-5.9249,-3.9673,0;-4.6248,-1.7153,0;3.839,-6.6007,0;2.5378,-8.8545,0;-4.6225,-4.7205,0;-3.3213,-2.4667,0;-1.3001,.2469,0;1.3001,.2469,0;-8.56,-6.3276,0;-7.2599,-8.5795,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.8636,-7.0789,0;-8.5623,-9.3328,0;3.3481,-3.201,0;2.8481,-4.067,0;3.5311,-3.884,0;3.1651,-2.5179,0;2.299,-2.0179,0;2.9821,-1.8349,0;-2.75,-7.7631,0;-3.25,-8.6292,0;-2.567,-8.4462,0;-3.933,-8.8122,0;-4.799,-8.3122,0;-4.616,-8.9952,0;2.3481,-6.6651,0;1.8481,-7.5311,0;-2.4821,-5.0311,0;-1.9821,-4.1651,0;.5,-1,0;-.5,-1,0;-6.5801,-7.2631,0;-7.0801,-6.3971,0;2.1651,-4.25,0;-2.933,-7.0801,0;1.799,-2.884,0;-4.299,-7.4462,0;.9821,-7.0311,0;-1.116,-4.6651,0;.616,-5.6651,0;-.75,-6.0311,0;2.2321,-5.7321,0;-1.616,-6.3971,0;.433,-3.75,0;-4.2321,-5.8301,0;.116,-7.3971,0;-.25,-4.299,0;

Duplicates CHEMBL109221;CHEMBL322804

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109221.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109221.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109221.sdf

Formula	C₄₂H₅₂N₆O₈
MW	768.91
InChIKey	TZYOFBHYLHBTFK-VGCFONLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	56
Number_Rings	4
Number_Bonds	111
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	14
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	4.12
logP	5.4188
PSA	201.1
MR	209.07
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.58582
PM7_Total_Energy_ev	-9341.3336
PM7_Electronic_Energy_ev	-120268.10982
PM7_Dipole_Debye	8.98408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.669
PM7_LUMO_Energy_ev	-0.344
PM7_COSMO_Area_square_ang	674.8
PM7_COSMO_Volue_cubic_ang	972.13
PM7_Electron_Affinity_ev	0.344
PM7_Ionization_Energy_ev	9.669
PM7_Energy_Gap_ev	9.325
PM7_Global_Hardness_ev	4.6625
PM7_Global_Softness_ev	0.21447721179624665
PM7_Chemical_Potential_ev	-5.0065
PM7_Electronigativity_ev	5.0065
PM7_Back_Donation_Energy_ev	-1.165625
PM7_Electrophilicity_ev	2.6879401876675604
OPENEYE_Name	4-pyridylmethyl ~{N}-[(1~{S})-1-[[(1~{S},2~{S},3~{R},4~{S})-1-benzyl-2,3-dihydroxy-4-[[(2~{R})-3-methyl-2-(4-pyridylmethoxycarbonylamino)butanoyl]amino]-5-phenyl-pentyl]carbamoyl]-2-methyl-propyl]carbamate
SMILES	c1ccc(cc1)CC(C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)OCc3ccncc3)O)O)NC(=O)C(C(C)C)NC(=O)OCc4ccncc4
Canonical_SMILES	O[C@H]([C@@H]([C@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)NC(=O)OCc1ccncc1)O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)OCc1ccncc1
InChI	1/C42H52N6O8/c1-27(2)35(47-41(53)55-25-31-15-19-43-20-16-31)39(51)45-33(23-29-11-7-5-8-12-29)37(49)38(50)34(24-30-13-9-6-10-14-30)46-40(52)36(28(3)4)48-42(54)56-26-32-17-21-44-22-18-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/f/h45-48H
InChI_3D	1S/C42H52N6O8/c1-27(2)35(47-41(53)55-25-31-15-19-43-20-16-31)39(51)45-33(23-29-11-7-5-8-12-29)37(49)38(50)34(24-30-13-9-6-10-14-30)46-40(52)36(28(3)4)48-42(54)56-26-32-17-21-44-22-18-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35-,36+,37-,38+/m0/s1
AuxInfo	1/1/N:27,28,29,30,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,31,32,33,34,37,38,19,20,21,22,39,40,35,36,41,42,23,24,25,26,43,44,45,46,47,48,53,54,49,50,51,52,55,56/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)/gE:(1,2)(3,4)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;;d11;s12;d13;s14;d7s8;d9s10;s11d12;s13d14;;;;;;;;;s19;s20;s21;s22;s23;s24;s27s28s35;s29s30s36;s31;s32;s39;s40s41;s15d16;s17d18;s23s39;s24s40;s25s35;s26s36;d23;d24;d25;d26;s41;s42;s25s33;s26s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s41;s42;s45;s46;s47;s48;s53;s54;/rC:4.7052,-8.6033,0;-5.4887,-2.7179,0;4.7081,-7.6032,0;3.8406,-9.1058,0;-5.4916,-3.7179,0;-4.6241,-2.2153,0;3.8375,-7.1006,0;2.97,-8.6032,0;-4.621,-4.2205,0;-3.7535,-2.7179,0;-.8675,.4975,0;.8675,.4975,0;-8.5608,-6.8276,0;-7.6932,-8.3302,0;-.8675,1.5027,0;.8675,1.5027,0;-9.4313,-7.3302,0;-8.5638,-8.8328,0;2.9641,-7.5981,0;-3.7476,-3.7231,0;;-7.6962,-7.3301,0;1.2321,-4.866,0;-2.866,-5.9641,0;.866,-2.5,0;-5.0981,-6.8301,0;3.0981,-3.634,0;2.7321,-2.2679,0;-3,-8.1962,0;-4.366,-8.5622,0;2.0981,-7.0981,0;-2.2321,-4.5981,0;0,-1,0;-6.8301,-6.8301,0;1.7321,-4,0;-3.366,-6.8301,0;2.2321,-3.134,0;-3.866,-7.6962,0;1.2321,-6.5981,0;-1.366,-5.0981,0;.366,-6.0981,0;-.5,-5.5981,0;0,2.0104,0;-9.4372,-8.3353,0;1.7321,-5.7321,0;-1.866,-5.9641,0;.866,-3.5,0;-4.2321,-6.3301,0;.2321,-4.866,0;-3.366,-5.0981,0;1.7321,-2,0;-5.0981,-7.8301,0;-.134,-6.9641,0;0,-4.7321,0;0,-2,0;-5.9641,-6.3301,0;5.1382,-8.8533,0;-5.9217,-2.4679,0;5.1414,-7.3539,0;3.8413,-9.6058,0;-5.9249,-3.9673,0;-4.6248,-1.7153,0;3.839,-6.6007,0;2.5378,-8.8545,0;-4.6225,-4.7205,0;-3.3213,-2.4667,0;-1.3001,.2469,0;1.3001,.2469,0;-8.56,-6.3276,0;-7.2599,-8.5795,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.8636,-7.0789,0;-8.5623,-9.3328,0;3.3481,-3.201,0;2.8481,-4.067,0;3.5311,-3.884,0;3.1651,-2.5179,0;2.299,-2.0179,0;2.9821,-1.8349,0;-2.75,-7.7631,0;-3.25,-8.6292,0;-2.567,-8.4462,0;-3.933,-8.8122,0;-4.799,-8.3122,0;-4.616,-8.9952,0;2.3481,-6.6651,0;1.8481,-7.5311,0;-2.4821,-5.0311,0;-1.9821,-4.1651,0;.5,-1,0;-.5,-1,0;-6.5801,-7.2631,0;-7.0801,-6.3971,0;2.1651,-4.25,0;-2.933,-7.0801,0;1.799,-2.884,0;-4.299,-7.4462,0;.9821,-7.0311,0;-1.116,-4.6651,0;.616,-5.6651,0;-.75,-6.0311,0;2.2321,-5.7321,0;-1.616,-6.3971,0;.433,-3.75,0;-4.2321,-5.8301,0;.116,-7.3971,0;-.25,-4.299,0;
Duplicates	CHEMBL109221;CHEMBL322804
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109221.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109221.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109221.sdf