CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199671 (2542657)

Formula C₂₆H₂₉N₅O₅

MW 491.55

InChIKey WZNKYSBMFPLHAI-PYLRNDMTNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 5.6028

PSA 141.48

MR 136.046

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.54413

PM7_Total_Energy_ev -5992.03541

PM7_Electronic_Energy_ev -57043.70661

PM7_Dipole_Debye 10.60396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.853

PM7_LUMO_Energy_ev -1.228

PM7_COSMO_Area_square_ang 464.49

PM7_COSMO_Volue_cubic_ang 597.36

PM7_Electron_Affinity_ev 1.228

PM7_Ionization_Energy_ev 8.853

PM7_Energy_Gap_ev 7.625

PM7_Global_Hardness_ev 3.8125

PM7_Global_Softness_ev 0.26229508196721313

PM7_Chemical_Potential_ev -5.0405

PM7_Electronigativity_ev 5.0405

PM7_Back_Donation_Energy_ev -0.953125

PM7_Electrophilicity_ev 3.332018393442623

OPENEYE_Name ~{tert}-butyl ~{N}-[4-[2-(benzofuran-2-carbonylamino)-5-carbamoyl-benzimidazol-1-yl]butyl]carbamate

SMILES c1ccc2c(c1)cc(o2)C(=O)Nc3nc4cc(ccc4n3CCCCNC(=O)OC(C)(C)C)C(=O)N

Canonical_SMILES O=C(OC(C)(C)C)NCCCCn1c(NC(=O)c2cc3c(o2)cccc3)nc2c1ccc(c2)C(=O)N

InChI 1/C26H29N5O5/c1-26(2,3)36-25(34)28-12-6-7-13-31-19-11-10-17(22(27)32)14-18(19)29-24(31)30-23(33)21-15-16-8-4-5-9-20(16)35-21/h4-5,8-11,14-15H,6-7,12-13H2,1-3H3,(H2,27,32)(H,28,34)(H,29,30,33)/f/h28,30H,27H2

InChI_3D 1S/C26H29N5O5/c1-26(2,3)36-25(34)28-12-6-7-13-31-19-11-10-17(22(27)32)14-18(19)29-24(31)30-23(33)21-15-16-8-4-5-9-20(16)35-21/h4-5,8-11,14-15H,6-7,12-13H2,1-3H3,(H2,27,32)(H,28,34)(H,29,30,33)

AuxInfo 1/1/N:19,20,21,1,2,23,22,3,6,4,5,25,24,8,7,9,10,11,12,13,14,16,17,15,18,26,29,31,27,30,28,32,33,34,35,36/E:(1,2,3)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;d3s7;s4d8;s8;s5d11;d6s9;d7;;s10;s14;;;;;;s22;s22;s23;s19s20s21;s11d15;s12s15s24;s16;s15s17;s18s25;d16;d17;d18;s13s14;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;s29;s30;s31;/rC:9.0717,-1.8714,0;9.0716,-.8656,0;8.2038,-2.3693,0;;.868,.5079,0;8.2035,-.3577,0;6.3779,-2.1842,0;.868,-1.5037,0;7.3357,-1.8728,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;7.3356,-.8658,0;5.7859,-1.3695,0;3.2858,-.5036,0;-.8653,-1.507,0;4.7859,-1.3695,0;5.2172,5.2741,0;7.4826,6.6409,0;6.7123,5.4549,0;6.2965,7.4112,0;3.3119,2.2131,0;3.621,3.1641,0;3.0029,1.262,0;3.93,4.1152,0;6.5044,6.433,0;2.6938,-1.3184,0;2.6938,.311,0;-.8639,-2.507,0;4.2858,-.5035,0;4.2391,5.0662,0;-1.732,-1.0082,0;4.2859,-2.2356,0;5.8863,4.5309,0;6.3778,-.5548,0;5.5263,6.2252,0;9.5044,-2.122,0;9.5053,-.6168,0;8.2041,-2.8693,0;-.4337,.2487,0;.868,1.0079,0;8.2035,.1423,0;6.2235,-2.6598,0;.8677,-2.0037,0;7.3786,7.13,0;7.5865,6.1518,0;7.9716,6.7448,0;7.2014,5.5588,0;6.2232,5.3509,0;6.8162,4.9658,0;5.8075,7.3072,0;6.7856,7.5151,0;6.1926,7.9003,0;2.8364,2.3676,0;3.7874,2.0586,0;3.1454,3.3187,0;4.0965,3.0096,0;3.4784,1.1075,0;2.5273,1.4166,0;3.4545,4.2697,0;4.4055,3.9607,0;-.4306,-2.7564,0;-1.2966,-2.7576,0;4.5358,-.0705,0;3.9045,5.4378,0;

Duplicates CHEMBL5199671

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199671.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199671.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199671.sdf

Formula	C₂₆H₂₉N₅O₅
MW	491.55
InChIKey	WZNKYSBMFPLHAI-PYLRNDMTNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	5.6028
PSA	141.48
MR	136.046
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.54413
PM7_Total_Energy_ev	-5992.03541
PM7_Electronic_Energy_ev	-57043.70661
PM7_Dipole_Debye	10.60396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.853
PM7_LUMO_Energy_ev	-1.228
PM7_COSMO_Area_square_ang	464.49
PM7_COSMO_Volue_cubic_ang	597.36
PM7_Electron_Affinity_ev	1.228
PM7_Ionization_Energy_ev	8.853
PM7_Energy_Gap_ev	7.625
PM7_Global_Hardness_ev	3.8125
PM7_Global_Softness_ev	0.26229508196721313
PM7_Chemical_Potential_ev	-5.0405
PM7_Electronigativity_ev	5.0405
PM7_Back_Donation_Energy_ev	-0.953125
PM7_Electrophilicity_ev	3.332018393442623
OPENEYE_Name	~{tert}-butyl ~{N}-[4-[2-(benzofuran-2-carbonylamino)-5-carbamoyl-benzimidazol-1-yl]butyl]carbamate
SMILES	c1ccc2c(c1)cc(o2)C(=O)Nc3nc4cc(ccc4n3CCCCNC(=O)OC(C)(C)C)C(=O)N
Canonical_SMILES	O=C(OC(C)(C)C)NCCCCn1c(NC(=O)c2cc3c(o2)cccc3)nc2c1ccc(c2)C(=O)N
InChI	1/C26H29N5O5/c1-26(2,3)36-25(34)28-12-6-7-13-31-19-11-10-17(22(27)32)14-18(19)29-24(31)30-23(33)21-15-16-8-4-5-9-20(16)35-21/h4-5,8-11,14-15H,6-7,12-13H2,1-3H3,(H2,27,32)(H,28,34)(H,29,30,33)/f/h28,30H,27H2
InChI_3D	1S/C26H29N5O5/c1-26(2,3)36-25(34)28-12-6-7-13-31-19-11-10-17(22(27)32)14-18(19)29-24(31)30-23(33)21-15-16-8-4-5-9-20(16)35-21/h4-5,8-11,14-15H,6-7,12-13H2,1-3H3,(H2,27,32)(H,28,34)(H,29,30,33)
AuxInfo	1/1/N:19,20,21,1,2,23,22,3,6,4,5,25,24,8,7,9,10,11,12,13,14,16,17,15,18,26,29,31,27,30,28,32,33,34,35,36/E:(1,2,3)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;d3s7;s4d8;s8;s5d11;d6s9;d7;;s10;s14;;;;;;s22;s22;s23;s19s20s21;s11d15;s12s15s24;s16;s15s17;s18s25;d16;d17;d18;s13s14;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;s29;s30;s31;/rC:9.0717,-1.8714,0;9.0716,-.8656,0;8.2038,-2.3693,0;;.868,.5079,0;8.2035,-.3577,0;6.3779,-2.1842,0;.868,-1.5037,0;7.3357,-1.8728,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;7.3356,-.8658,0;5.7859,-1.3695,0;3.2858,-.5036,0;-.8653,-1.507,0;4.7859,-1.3695,0;5.2172,5.2741,0;7.4826,6.6409,0;6.7123,5.4549,0;6.2965,7.4112,0;3.3119,2.2131,0;3.621,3.1641,0;3.0029,1.262,0;3.93,4.1152,0;6.5044,6.433,0;2.6938,-1.3184,0;2.6938,.311,0;-.8639,-2.507,0;4.2858,-.5035,0;4.2391,5.0662,0;-1.732,-1.0082,0;4.2859,-2.2356,0;5.8863,4.5309,0;6.3778,-.5548,0;5.5263,6.2252,0;9.5044,-2.122,0;9.5053,-.6168,0;8.2041,-2.8693,0;-.4337,.2487,0;.868,1.0079,0;8.2035,.1423,0;6.2235,-2.6598,0;.8677,-2.0037,0;7.3786,7.13,0;7.5865,6.1518,0;7.9716,6.7448,0;7.2014,5.5588,0;6.2232,5.3509,0;6.8162,4.9658,0;5.8075,7.3072,0;6.7856,7.5151,0;6.1926,7.9003,0;2.8364,2.3676,0;3.7874,2.0586,0;3.1454,3.3187,0;4.0965,3.0096,0;3.4784,1.1075,0;2.5273,1.4166,0;3.4545,4.2697,0;4.4055,3.9607,0;-.4306,-2.7564,0;-1.2966,-2.7576,0;4.5358,-.0705,0;3.9045,5.4378,0;
Duplicates	CHEMBL5199671
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199671.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199671.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199671.sdf