CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108540_s0 (9139)

Formula C₄₂H₄₂N₄O₅

MW 682.82

InChIKey HQNCLEFIYXURJH-XAIUAXLWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 51

Number_Rings 4

Number_Bonds 96

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 8.5

logP 7.49656

PSA 149.15

MR 193.815

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.5599

PM7_Total_Energy_ev -7946.72051

PM7_Electronic_Energy_ev -89721.67418

PM7_Dipole_Debye 3.94014

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.564

PM7_LUMO_Energy_ev -1.413

PM7_COSMO_Area_square_ang 687.31

PM7_COSMO_Volue_cubic_ang 873.25

PM7_Electron_Affinity_ev 1.413

PM7_Ionization_Energy_ev 9.564

PM7_Energy_Gap_ev 8.151

PM7_Global_Hardness_ev 4.0755

PM7_Global_Softness_ev 0.245368666421298

PM7_Chemical_Potential_ev -5.4885

PM7_Electronigativity_ev 5.4885

PM7_Back_Donation_Energy_ev -1.018875

PM7_Electrophilicity_ev 3.6956977364740524

OPENEYE_Name [(3~{S})-3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenyl-pentanoyl] (3~{S})-3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenyl-pentanoate

SMILES C(#N)c1ccc(cc1)C(=O)NC(CCc2ccccc2)C(C(=O)OC(=O)C(C)(C)C(CCc3ccccc3)NC(=O)c4ccc(cc4)C#N)(C)C

Canonical_SMILES N#Cc1ccc(cc1)C(=O)N[C@H](C(C(=O)OC(=O)C([C@@H](NC(=O)c1ccc(cc1)C#N)CCc1ccccc1)(C)C)(C)C)CCc1ccccc1

InChI 1/C42H42N4O5/c1-41(2,35(25-19-29-11-7-5-8-12-29)45-37(47)33-21-15-31(27-43)16-22-33)39(49)51-40(50)42(3,4)36(26-20-30-13-9-6-10-14-30)46-38(48)34-23-17-32(28-44)18-24-34/h5-18,21-24,35-36H,19-20,25-26H2,1-4H3,(H,45,47)(H,46,48)/f/h45-46H

InChI_3D 1S/C42H42N4O5/c1-41(2,35(25-19-29-11-7-5-8-12-29)45-37(47)33-21-15-31(27-43)16-22-33)39(49)51-40(50)42(3,4)36(26-20-30-13-9-6-10-14-30)46-38(48)34-23-17-32(28-44)18-24-34/h5-18,21-24,35-36H,19-20,25-26H2,1-4H3,(H,45,47)(H,46,48)/t35-,36-/m0/s1

AuxInfo 1/1/N:31,32,33,34,3,4,5,6,7,8,17,18,19,20,9,10,11,12,35,36,13,14,15,16,37,38,1,2,25,26,21,22,23,24,39,40,27,28,29,30,41,42,43,44,45,46,47,48,49,50,51/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)/gE:(1,2)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s3;d4;s4;;;;;d9;s10;d11;s12;s5;d6;s7;d8;s1s9d10;s2s11d12;s13d14;s15d16;d17s18;d19s20;s23;s24;;;;;;;s25;s26;s35;s36;s37;s38;s29s31s32s39;s30s33s34s40;t1;t2;s27s39;s28s40;d27;d28;d29;d30;s29s30;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s45;s46;/rC:-5.5104,4.1444,0;6.0712,11.5156,0;;-1.6392,13.8495,0;-.8675,.4975,0;.8675,.4975,0;-2.1417,12.9849,0;-.6391,13.8524,0;-4.0129,5.0119,0;-4.0129,3.2769,0;4.3406,11.5181,0;5.2081,10.0156,0;-3.0077,5.0119,0;-3.0077,3.2769,0;3.47,11.0155,0;4.3375,9.513,0;-.8675,1.5027,0;.8675,1.5027,0;-1.6391,12.1144,0;-.1365,12.9819,0;-4.5104,4.1444,0;5.2052,11.0156,0;-2.5,4.1444,0;3.4641,10.0104,0;0,2.0104,0;-.634,12.1085,0;-1.5,4.1444,0;2.5981,9.5104,0;0,7.0104,0;-.866,8.5104,0;1,6.0104,0;-1,6.0104,0;.5,8.1444,0;-.5,9.8764,0;0,3.0104,0;-.134,11.2425,0;0,4.0104,0;.366,10.3764,0;0,5.0104,0;.866,9.5104,0;0,6.0104,0;0,9.0104,0;-6.5104,4.1444,0;6.9372,12.0156,0;-1,5.0104,0;1.7321,10.0104,0;-1,3.2783,0;2.5981,8.5104,0;.866,7.5104,0;-1.7321,9.0104,0;-.866,7.5104,0;0,-.5,0;-1.8892,14.2825,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6417,12.9857,0;-.3898,14.2858,0;-4.2635,5.4445,0;-4.2635,2.8442,0;4.3413,12.0181,0;5.6414,9.7662,0;-2.759,5.4456,0;-2.759,2.8431,0;3.0378,11.2668,0;4.339,9.013,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.8904,11.6821,0;.3635,12.9834,0;1,5.5104,0;1,6.5104,0;1.5,6.0104,0;-1,5.5104,0;-1,6.5104,0;-1.5,6.0104,0;.067,7.8944,0;.933,8.3944,0;.75,7.7114,0;-.067,10.1264,0;-.933,9.6264,0;-.75,10.3094,0;-.5,3.0104,0;.5,3.0104,0;-.567,10.9925,0;.299,11.4925,0;-.5,4.0104,0;.5,4.0104,0;-.067,10.1264,0;.799,10.6264,0;.5,5.0104,0;1.116,9.0774,0;-1.25,5.4434,0;1.7321,10.5104,0;

Duplicates CHEMBL108540_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108540_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108540_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108540_s0.sdf

Formula	C₄₂H₄₂N₄O₅
MW	682.82
InChIKey	HQNCLEFIYXURJH-XAIUAXLWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	51
Number_Rings	4
Number_Bonds	96
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	8.5
logP	7.49656
PSA	149.15
MR	193.815
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.5599
PM7_Total_Energy_ev	-7946.72051
PM7_Electronic_Energy_ev	-89721.67418
PM7_Dipole_Debye	3.94014
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.564
PM7_LUMO_Energy_ev	-1.413
PM7_COSMO_Area_square_ang	687.31
PM7_COSMO_Volue_cubic_ang	873.25
PM7_Electron_Affinity_ev	1.413
PM7_Ionization_Energy_ev	9.564
PM7_Energy_Gap_ev	8.151
PM7_Global_Hardness_ev	4.0755
PM7_Global_Softness_ev	0.245368666421298
PM7_Chemical_Potential_ev	-5.4885
PM7_Electronigativity_ev	5.4885
PM7_Back_Donation_Energy_ev	-1.018875
PM7_Electrophilicity_ev	3.6956977364740524
OPENEYE_Name	[(3~{S})-3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenyl-pentanoyl] (3~{S})-3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-5-phenyl-pentanoate
SMILES	C(#N)c1ccc(cc1)C(=O)NC(CCc2ccccc2)C(C(=O)OC(=O)C(C)(C)C(CCc3ccccc3)NC(=O)c4ccc(cc4)C#N)(C)C
Canonical_SMILES	N#Cc1ccc(cc1)C(=O)N[C@H](C(C(=O)OC(=O)C([C@@H](NC(=O)c1ccc(cc1)C#N)CCc1ccccc1)(C)C)(C)C)CCc1ccccc1
InChI	1/C42H42N4O5/c1-41(2,35(25-19-29-11-7-5-8-12-29)45-37(47)33-21-15-31(27-43)16-22-33)39(49)51-40(50)42(3,4)36(26-20-30-13-9-6-10-14-30)46-38(48)34-23-17-32(28-44)18-24-34/h5-18,21-24,35-36H,19-20,25-26H2,1-4H3,(H,45,47)(H,46,48)/f/h45-46H
InChI_3D	1S/C42H42N4O5/c1-41(2,35(25-19-29-11-7-5-8-12-29)45-37(47)33-21-15-31(27-43)16-22-33)39(49)51-40(50)42(3,4)36(26-20-30-13-9-6-10-14-30)46-38(48)34-23-17-32(28-44)18-24-34/h5-18,21-24,35-36H,19-20,25-26H2,1-4H3,(H,45,47)(H,46,48)/t35-,36-/m0/s1
AuxInfo	1/1/N:31,32,33,34,3,4,5,6,7,8,17,18,19,20,9,10,11,12,35,36,13,14,15,16,37,38,1,2,25,26,21,22,23,24,39,40,27,28,29,30,41,42,43,44,45,46,47,48,49,50,51/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)/gE:(1,2)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s3;d4;s4;;;;;d9;s10;d11;s12;s5;d6;s7;d8;s1s9d10;s2s11d12;s13d14;s15d16;d17s18;d19s20;s23;s24;;;;;;;s25;s26;s35;s36;s37;s38;s29s31s32s39;s30s33s34s40;t1;t2;s27s39;s28s40;d27;d28;d29;d30;s29s30;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s45;s46;/rC:-5.5104,4.1444,0;6.0712,11.5156,0;;-1.6392,13.8495,0;-.8675,.4975,0;.8675,.4975,0;-2.1417,12.9849,0;-.6391,13.8524,0;-4.0129,5.0119,0;-4.0129,3.2769,0;4.3406,11.5181,0;5.2081,10.0156,0;-3.0077,5.0119,0;-3.0077,3.2769,0;3.47,11.0155,0;4.3375,9.513,0;-.8675,1.5027,0;.8675,1.5027,0;-1.6391,12.1144,0;-.1365,12.9819,0;-4.5104,4.1444,0;5.2052,11.0156,0;-2.5,4.1444,0;3.4641,10.0104,0;0,2.0104,0;-.634,12.1085,0;-1.5,4.1444,0;2.5981,9.5104,0;0,7.0104,0;-.866,8.5104,0;1,6.0104,0;-1,6.0104,0;.5,8.1444,0;-.5,9.8764,0;0,3.0104,0;-.134,11.2425,0;0,4.0104,0;.366,10.3764,0;0,5.0104,0;.866,9.5104,0;0,6.0104,0;0,9.0104,0;-6.5104,4.1444,0;6.9372,12.0156,0;-1,5.0104,0;1.7321,10.0104,0;-1,3.2783,0;2.5981,8.5104,0;.866,7.5104,0;-1.7321,9.0104,0;-.866,7.5104,0;0,-.5,0;-1.8892,14.2825,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6417,12.9857,0;-.3898,14.2858,0;-4.2635,5.4445,0;-4.2635,2.8442,0;4.3413,12.0181,0;5.6414,9.7662,0;-2.759,5.4456,0;-2.759,2.8431,0;3.0378,11.2668,0;4.339,9.013,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.8904,11.6821,0;.3635,12.9834,0;1,5.5104,0;1,6.5104,0;1.5,6.0104,0;-1,5.5104,0;-1,6.5104,0;-1.5,6.0104,0;.067,7.8944,0;.933,8.3944,0;.75,7.7114,0;-.067,10.1264,0;-.933,9.6264,0;-.75,10.3094,0;-.5,3.0104,0;.5,3.0104,0;-.567,10.9925,0;.299,11.4925,0;-.5,4.0104,0;.5,4.0104,0;-.067,10.1264,0;.799,10.6264,0;.5,5.0104,0;1.116,9.0774,0;-1.25,5.4434,0;1.7321,10.5104,0;
Duplicates	CHEMBL108540_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108540_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108540_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108540_s0.sdf