CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187987_t0 (2529927)

Formula C₂₄H₂₅N₅O₄S

MW 479.55

InChIKey HOGDRSMKAXCKAE-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 6.25

logP 6.8564

PSA 131.07

MR 134.197

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.77321

PM7_Total_Energy_ev -5569.21766

PM7_Electronic_Energy_ev -47931.67825

PM7_Dipole_Debye 3.82454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.338

PM7_LUMO_Energy_ev -1.061

PM7_COSMO_Area_square_ang 485.43

PM7_COSMO_Volue_cubic_ang 556.33

PM7_Electron_Affinity_ev 1.061

PM7_Ionization_Energy_ev 8.338

PM7_Energy_Gap_ev 7.277

PM7_Global_Hardness_ev 3.6385

PM7_Global_Softness_ev 0.2748385323622372

PM7_Chemical_Potential_ev -4.6995

PM7_Electronigativity_ev 4.6995

PM7_Back_Donation_Energy_ev -0.909625

PM7_Electrophilicity_ev 3.034945753744675

OPENEYE_Name 4-methyl-5-[(~{E})-p-tolylazo]-~{N}-[(~{E})-1-(4,6,7-trimethoxybenzofuran-5-yl)ethylideneamino]thiazol-2-amine

SMILES c1cc(ccc1C)N=Nc2c(nc(s2)NN=C(c3c(c4ccoc4c(c3OC)OC)OC)C)C

Canonical_SMILES COc1c(OC)c(/C(=N/Nc2nc(c(s2)/N=N/c2ccc(cc2)C)C)/C)c(c2c1occ2)OC

InChI 1/C24H25N5O4S/c1-13-7-9-16(10-8-13)27-28-23-15(3)25-24(34-23)29-26-14(2)18-19(30-4)17-11-12-33-20(17)22(32-6)21(18)31-5/h7-12H,1-6H3,(H,25,29)/f/h29H

InChI_3D 1S/C24H25N5O4S/c1-13-7-9-16(10-8-13)27-28-23-15(3)25-24(34-23)29-26-14(2)18-19(30-4)17-11-12-33-20(17)22(32-6)21(18)31-5/h7-12H,1-6H3,(H,25,29)/b26-14+,28-27+

AuxInfo 1/1/N:19,21,20,22,23,24,1,2,3,4,5,6,9,18,15,10,7,8,12,11,13,14,16,17,25,28,26,27,29,31,32,33,30,34/E:(7,8)(9,10)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;;s1d2;s3d4;d7;s7d8;s8;s11d13;;d15;;s8;s9;s15;s18;;;;s15d17;s10;s16w26;w18;s17s28;s6s11;s12s22;s13s23;s14s24;s16s17;s1;s2;s3;s4;s5;s6;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s29;/rC:-4.6585,.5416,0;-4.123,2.1919,0;-3.7024,.2313,0;-3.1669,1.8816,0;5.8311,6.0437,0;5.6244,7.0294,0;4.9574,5.5426,0;3.7914,4.2566,0;-4.864,1.5203,0;-2.9517,.8998,0;4.211,6.2185,0;4.743,4.5659,0;3.0458,4.9316,0;3.2518,5.916,0;;-.3065,.9519,0;1.3131,.9519,0;3.4252,2.5453,0;-5.8152,1.8289,0;-.5889,-.8082,0;4.1675,1.8752,0;6.436,4.2002,0;1.887,3.6443,0;1.5586,6.2808,0;1.0014,0,0;-2.0006,.5911,0;-1.2577,1.2606,0;2.4738,2.2375,0;2.2646,1.2597,0;4.6232,7.1373,0;5.4839,3.8943,0;2.0948,4.6224,0;2.5105,6.5872,0;.5007,1.5426,0;-5.0305,.2074,0;-4.2279,2.6808,0;-3.5997,-.258,0;-2.7964,2.2174,0;6.2873,5.839,0;5.96,7.4001,0;-5.6608,2.3045,0;-5.9695,1.3534,0;-6.2907,1.9833,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;4.5026,2.2463,0;3.8324,1.504,0;4.5386,1.5401,0;6.283,4.6762,0;6.5889,3.7241,0;6.912,4.3531,0;2.3761,3.5404,0;1.3979,3.7481,0;1.7832,3.1552,0;1.7118,5.8049,0;1.4054,6.7568,0;1.0826,6.1277,0;2.6357,.9246,0;

Duplicates CHEMBL5187987_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187987_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187987_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187987_t0.sdf

Formula	C₂₄H₂₅N₅O₄S
MW	479.55
InChIKey	HOGDRSMKAXCKAE-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	6.25
logP	6.8564
PSA	131.07
MR	134.197
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.77321
PM7_Total_Energy_ev	-5569.21766
PM7_Electronic_Energy_ev	-47931.67825
PM7_Dipole_Debye	3.82454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.338
PM7_LUMO_Energy_ev	-1.061
PM7_COSMO_Area_square_ang	485.43
PM7_COSMO_Volue_cubic_ang	556.33
PM7_Electron_Affinity_ev	1.061
PM7_Ionization_Energy_ev	8.338
PM7_Energy_Gap_ev	7.277
PM7_Global_Hardness_ev	3.6385
PM7_Global_Softness_ev	0.2748385323622372
PM7_Chemical_Potential_ev	-4.6995
PM7_Electronigativity_ev	4.6995
PM7_Back_Donation_Energy_ev	-0.909625
PM7_Electrophilicity_ev	3.034945753744675
OPENEYE_Name	4-methyl-5-[(~{E})-p-tolylazo]-~{N}-[(~{E})-1-(4,6,7-trimethoxybenzofuran-5-yl)ethylideneamino]thiazol-2-amine
SMILES	c1cc(ccc1C)N=Nc2c(nc(s2)NN=C(c3c(c4ccoc4c(c3OC)OC)OC)C)C
Canonical_SMILES	COc1c(OC)c(/C(=N/Nc2nc(c(s2)/N=N/c2ccc(cc2)C)C)/C)c(c2c1occ2)OC
InChI	1/C24H25N5O4S/c1-13-7-9-16(10-8-13)27-28-23-15(3)25-24(34-23)29-26-14(2)18-19(30-4)17-11-12-33-20(17)22(32-6)21(18)31-5/h7-12H,1-6H3,(H,25,29)/f/h29H
InChI_3D	1S/C24H25N5O4S/c1-13-7-9-16(10-8-13)27-28-23-15(3)25-24(34-23)29-26-14(2)18-19(30-4)17-11-12-33-20(17)22(32-6)21(18)31-5/h7-12H,1-6H3,(H,25,29)/b26-14+,28-27+
AuxInfo	1/1/N:19,21,20,22,23,24,1,2,3,4,5,6,9,18,15,10,7,8,12,11,13,14,16,17,25,28,26,27,29,31,32,33,30,34/E:(7,8)(9,10)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;;s1d2;s3d4;d7;s7d8;s8;s11d13;;d15;;s8;s9;s15;s18;;;;s15d17;s10;s16w26;w18;s17s28;s6s11;s12s22;s13s23;s14s24;s16s17;s1;s2;s3;s4;s5;s6;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s29;/rC:-4.6585,.5416,0;-4.123,2.1919,0;-3.7024,.2313,0;-3.1669,1.8816,0;5.8311,6.0437,0;5.6244,7.0294,0;4.9574,5.5426,0;3.7914,4.2566,0;-4.864,1.5203,0;-2.9517,.8998,0;4.211,6.2185,0;4.743,4.5659,0;3.0458,4.9316,0;3.2518,5.916,0;;-.3065,.9519,0;1.3131,.9519,0;3.4252,2.5453,0;-5.8152,1.8289,0;-.5889,-.8082,0;4.1675,1.8752,0;6.436,4.2002,0;1.887,3.6443,0;1.5586,6.2808,0;1.0014,0,0;-2.0006,.5911,0;-1.2577,1.2606,0;2.4738,2.2375,0;2.2646,1.2597,0;4.6232,7.1373,0;5.4839,3.8943,0;2.0948,4.6224,0;2.5105,6.5872,0;.5007,1.5426,0;-5.0305,.2074,0;-4.2279,2.6808,0;-3.5997,-.258,0;-2.7964,2.2174,0;6.2873,5.839,0;5.96,7.4001,0;-5.6608,2.3045,0;-5.9695,1.3534,0;-6.2907,1.9833,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;4.5026,2.2463,0;3.8324,1.504,0;4.5386,1.5401,0;6.283,4.6762,0;6.5889,3.7241,0;6.912,4.3531,0;2.3761,3.5404,0;1.3979,3.7481,0;1.7832,3.1552,0;1.7118,5.8049,0;1.4054,6.7568,0;1.0826,6.1277,0;2.6357,.9246,0;
Duplicates	CHEMBL5187987_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187987_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187987_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187987_t0.sdf