CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185450 (2527242)

Formula C₂₇H₂₆N₆O₂S

MW 498.6

InChIKey DPQFXORGMUHXNL-YLBMWQQONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 5.8518

PSA 126.24

MR 145.811

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.30964

PM7_Total_Energy_ev -5550.79944

PM7_Electronic_Energy_ev -47573.56374

PM7_Dipole_Debye 5.91486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.011

PM7_LUMO_Energy_ev -0.695

PM7_COSMO_Area_square_ang 524.21

PM7_COSMO_Volue_cubic_ang 588.36

PM7_Electron_Affinity_ev 0.695

PM7_Ionization_Energy_ev 8.011

PM7_Energy_Gap_ev 7.316

PM7_Global_Hardness_ev 3.658

PM7_Global_Softness_ev 0.2733734281027884

PM7_Chemical_Potential_ev -4.353

PM7_Electronigativity_ev 4.353

PM7_Back_Donation_Energy_ev -0.9145

PM7_Electrophilicity_ev 2.5900231000546747

OPENEYE_Name ~{N}-[4-[[4-(3,5-dimethyl-2-methylsulfanyl-imidazol-4-yl)-2-pyridyl]amino]phenyl]-3-(prop-2-enoylamino)benzamide

SMILES c1cc(cc(c1)NC(=O)C=C)C(=O)Nc2ccc(cc2)Nc3cc(ccn3)c4c(nc(n4C)SC)C

Canonical_SMILES C=CC(=O)Nc1cccc(c1)C(=O)Nc1ccc(cc1)Nc1nccc(c1)c1c(C)nc(n1C)SC

InChI 1/C27H26N6O2S/c1-5-24(34)31-22-8-6-7-19(15-22)26(35)32-21-11-9-20(10-12-21)30-23-16-18(13-14-28-23)25-17(2)29-27(36-4)33(25)3/h5-16H,1H2,2-4H3,(H,28,30)(H,31,34)(H,32,35)/f/h30-32H

InChI_3D 1S/C27H26N6O2S/c1-5-24(34)31-22-8-6-7-19(15-22)26(35)32-21-11-9-20(10-12-21)30-23-16-18(13-14-28-23)25-17(2)29-27(36-4)33(25)3/h5-16H,1H2,2-4H3,(H,28,30)(H,31,34)(H,32,35)

AuxInfo 1/1/N:21,25,26,27,22,1,2,3,4,5,6,7,8,11,10,9,18,12,13,14,15,16,19,24,17,23,20,28,29,31,33,32,30,35,34,36/E:(9,10)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;;d8;s8d9;s2d10;s4d5;s6d7;d3s10;s12;d17;s9;;;d21;s13;s22;s18;;;s11d19;s18d20;s17s20s26;s14s19;s15s23;s16s24;d23;d24;s20s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s31;s32;s33;/rC:3.4914,9.0067,0;3.4841,8.0067,0;2.6231,9.5131,0;2.6069,3.4951,0;.8719,3.5002,0;2.6099,4.5003,0;.8749,4.5054,0;-.8675,.4975,0;.8675,.4975,0;1.749,8.0144,0;-.8675,1.5027,0;;2.6173,7.508,0;1.7379,3.0001,0;1.7439,5.0105,0;1.7475,9.0195,0;0,-1,0;-.8108,-1.5853,0;.8675,1.5027,0;.4999,-2.5405,0;-1.7166,9.0348,0;-.8484,9.531,0;2.6143,6.508,0;.0154,9.0272,0;-1.7613,-1.2747,0;1.7617,-1.2754,0;.678,-4.2634,0;0,2.0104,0;-.5017,-2.5378,0;.811,-1.5855,0;1.735,2.0001,0;1.7468,6.0105,0;.8836,9.5233,0;3.4789,6.0054,0;.011,8.0272,0;1.0863,-3.3505,0;3.9259,9.2541,0;3.916,7.7548,0;2.6268,10.0131,0;3.0388,3.2432,0;.4385,3.2508,0;3.0444,4.7477,0;.4419,4.7554,0;-1.3001,.2469,0;1.3001,.2469,0;1.3156,7.765,0;-1.3012,1.7514,0;-2.1485,9.2867,0;-1.7188,8.5348,0;-.8462,10.031,0;-1.9167,-1.75,0;-1.606,-.7994,0;-2.2366,-1.1194,0;1.9168,-1.7507,0;2.2371,-1.1203,0;1.6067,-.8,0;.2216,-4.0592,0;1.1344,-4.4675,0;.4738,-4.7198,0;2.1673,1.7489,0;1.3146,6.2618,0;.8858,10.0233,0;

Duplicates CHEMBL5185450

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185450.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185450.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185450.sdf

Formula	C₂₇H₂₆N₆O₂S
MW	498.6
InChIKey	DPQFXORGMUHXNL-YLBMWQQONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	5.8518
PSA	126.24
MR	145.811
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.30964
PM7_Total_Energy_ev	-5550.79944
PM7_Electronic_Energy_ev	-47573.56374
PM7_Dipole_Debye	5.91486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.011
PM7_LUMO_Energy_ev	-0.695
PM7_COSMO_Area_square_ang	524.21
PM7_COSMO_Volue_cubic_ang	588.36
PM7_Electron_Affinity_ev	0.695
PM7_Ionization_Energy_ev	8.011
PM7_Energy_Gap_ev	7.316
PM7_Global_Hardness_ev	3.658
PM7_Global_Softness_ev	0.2733734281027884
PM7_Chemical_Potential_ev	-4.353
PM7_Electronigativity_ev	4.353
PM7_Back_Donation_Energy_ev	-0.9145
PM7_Electrophilicity_ev	2.5900231000546747
OPENEYE_Name	~{N}-[4-[[4-(3,5-dimethyl-2-methylsulfanyl-imidazol-4-yl)-2-pyridyl]amino]phenyl]-3-(prop-2-enoylamino)benzamide
SMILES	c1cc(cc(c1)NC(=O)C=C)C(=O)Nc2ccc(cc2)Nc3cc(ccn3)c4c(nc(n4C)SC)C
Canonical_SMILES	C=CC(=O)Nc1cccc(c1)C(=O)Nc1ccc(cc1)Nc1nccc(c1)c1c(C)nc(n1C)SC
InChI	1/C27H26N6O2S/c1-5-24(34)31-22-8-6-7-19(15-22)26(35)32-21-11-9-20(10-12-21)30-23-16-18(13-14-28-23)25-17(2)29-27(36-4)33(25)3/h5-16H,1H2,2-4H3,(H,28,30)(H,31,34)(H,32,35)/f/h30-32H
InChI_3D	1S/C27H26N6O2S/c1-5-24(34)31-22-8-6-7-19(15-22)26(35)32-21-11-9-20(10-12-21)30-23-16-18(13-14-28-23)25-17(2)29-27(36-4)33(25)3/h5-16H,1H2,2-4H3,(H,28,30)(H,31,34)(H,32,35)
AuxInfo	1/1/N:21,25,26,27,22,1,2,3,4,5,6,7,8,11,10,9,18,12,13,14,15,16,19,24,17,23,20,28,29,31,33,32,30,35,34,36/E:(9,10)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;;d8;s8d9;s2d10;s4d5;s6d7;d3s10;s12;d17;s9;;;d21;s13;s22;s18;;;s11d19;s18d20;s17s20s26;s14s19;s15s23;s16s24;d23;d24;s20s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s31;s32;s33;/rC:3.4914,9.0067,0;3.4841,8.0067,0;2.6231,9.5131,0;2.6069,3.4951,0;.8719,3.5002,0;2.6099,4.5003,0;.8749,4.5054,0;-.8675,.4975,0;.8675,.4975,0;1.749,8.0144,0;-.8675,1.5027,0;;2.6173,7.508,0;1.7379,3.0001,0;1.7439,5.0105,0;1.7475,9.0195,0;0,-1,0;-.8108,-1.5853,0;.8675,1.5027,0;.4999,-2.5405,0;-1.7166,9.0348,0;-.8484,9.531,0;2.6143,6.508,0;.0154,9.0272,0;-1.7613,-1.2747,0;1.7617,-1.2754,0;.678,-4.2634,0;0,2.0104,0;-.5017,-2.5378,0;.811,-1.5855,0;1.735,2.0001,0;1.7468,6.0105,0;.8836,9.5233,0;3.4789,6.0054,0;.011,8.0272,0;1.0863,-3.3505,0;3.9259,9.2541,0;3.916,7.7548,0;2.6268,10.0131,0;3.0388,3.2432,0;.4385,3.2508,0;3.0444,4.7477,0;.4419,4.7554,0;-1.3001,.2469,0;1.3001,.2469,0;1.3156,7.765,0;-1.3012,1.7514,0;-2.1485,9.2867,0;-1.7188,8.5348,0;-.8462,10.031,0;-1.9167,-1.75,0;-1.606,-.7994,0;-2.2366,-1.1194,0;1.9168,-1.7507,0;2.2371,-1.1203,0;1.6067,-.8,0;.2216,-4.0592,0;1.1344,-4.4675,0;.4738,-4.7198,0;2.1673,1.7489,0;1.3146,6.2618,0;.8858,10.0233,0;
Duplicates	CHEMBL5185450
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185450.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185450.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185450.sdf