CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187987_t1 (2529928)

Formula C₂₄H₂₅N₅O₄S

MW 479.55

InChIKey SGFJXPNLNPPESA-UHFFFAOYNA-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 1

ONatoms 9

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 5.27

logP 7.7922

PSA 131.4

MR 131.586

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.89588

PM7_Total_Energy_ev -5568.67147

PM7_Electronic_Energy_ev -48687.16988

PM7_Dipole_Debye 2.39059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.38

PM7_LUMO_Energy_ev -1.73

PM7_COSMO_Area_square_ang 483.63

PM7_COSMO_Volue_cubic_ang 555.87

PM7_Electron_Affinity_ev 1.73

PM7_Ionization_Energy_ev 8.38

PM7_Energy_Gap_ev 6.65

PM7_Global_Hardness_ev 3.325

PM7_Global_Softness_ev 0.3007518796992481

PM7_Chemical_Potential_ev -5.055

PM7_Electronigativity_ev 5.055

PM7_Back_Donation_Energy_ev -0.83125

PM7_Electrophilicity_ev 3.84256015037594

OPENEYE_Name (~{E})-[4-methyl-5-[(~{E})-p-tolylazo]thiazol-2-yl]-[(1~{R})-1-(4,6,7-trimethoxybenzofuran-5-yl)ethyl]diazene

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

Canonical_SMILES COc1c(OC)c([C@H](/N=N/c2nc(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/h7-12,14H,1-6H3

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/h7-12,14H,1-6H3/b28-27+,29-26+/t14-/m1/s1

AuxInfo 1/0/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)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;;s1d2;s3d4;d7;s7d8;s8;s11d13;;d15;;s8;s9;s15;s18;;;;s15d17;s10;s16w26;s18;s17w28;s6s11;s12s22;s13s23;s14s24;s16s17;s1;s2;s3;s4;s5;s6;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:-4.6585,.5416,0;-4.123,2.1919,0;-3.7024,.2313,0;-3.1669,1.8816,0;.6755,5.7804,0;.7806,6.782,0;1.5956,5.3709,0;2.8867,4.2103,0;-4.864,1.5203,0;-2.9517,.8998,0;2.2694,6.1193,0;1.9085,4.4211,0;3.5596,4.9579,0;3.2543,5.9162,0;;-.3065,.9519,0;1.3131,.9519,0;3.4252,2.5453,0;-5.8152,1.8289,0;-.5889,-.8082,0;3.733,1.5938,0;-.2399,3.3271,0;4.8435,3.7953,0;3.6143,7.6104,0;1.0014,0,0;-2.0006,.5911,0;-1.2577,1.2606,0;2.4738,2.2375,0;2.2646,1.2597,0;1.7656,6.9914,0;.7384,3.1198,0;4.5371,4.7472,0;3.9234,6.6594,0;.5007,1.5426,0;-5.0305,.2074,0;-4.2279,2.6808,0;-3.5997,-.258,0;-2.7964,2.2174,0;.2425,5.5303,0;.4091,7.1166,0;3.901,2.6992,0;-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;3.2573,1.4399,0;4.2087,1.7477,0;3.8869,1.1181,0;-.1363,3.8163,0;-.3436,2.838,0;-.7291,3.4308,0;4.3675,3.6421,0;4.9966,3.3193,0;5.3194,3.9484,0;3.1388,7.4558,0;4.0898,7.765,0;3.4597,8.0859,0;

Duplicates CHEMBL5187987_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187987_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187987_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187987_t1.sdf

Formula	C₂₄H₂₅N₅O₄S
MW	479.55
InChIKey	SGFJXPNLNPPESA-UHFFFAOYNA-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	1
ONatoms	9
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	5.27
logP	7.7922
PSA	131.4
MR	131.586
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.89588
PM7_Total_Energy_ev	-5568.67147
PM7_Electronic_Energy_ev	-48687.16988
PM7_Dipole_Debye	2.39059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.38
PM7_LUMO_Energy_ev	-1.73
PM7_COSMO_Area_square_ang	483.63
PM7_COSMO_Volue_cubic_ang	555.87
PM7_Electron_Affinity_ev	1.73
PM7_Ionization_Energy_ev	8.38
PM7_Energy_Gap_ev	6.65
PM7_Global_Hardness_ev	3.325
PM7_Global_Softness_ev	0.3007518796992481
PM7_Chemical_Potential_ev	-5.055
PM7_Electronigativity_ev	5.055
PM7_Back_Donation_Energy_ev	-0.83125
PM7_Electrophilicity_ev	3.84256015037594
OPENEYE_Name	(~{E})-[4-methyl-5-[(~{E})-p-tolylazo]thiazol-2-yl]-[(1~{R})-1-(4,6,7-trimethoxybenzofuran-5-yl)ethyl]diazene
SMILES	c1cc(ccc1C)N=Nc2c(nc(s2)N=NC(c3c(c4ccoc4c(c3OC)OC)OC)C)C
Canonical_SMILES	COc1c(OC)c([C@H](/N=N/c2nc(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/h7-12,14H,1-6H3
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/h7-12,14H,1-6H3/b28-27+,29-26+/t14-/m1/s1
AuxInfo	1/0/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)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;;s1d2;s3d4;d7;s7d8;s8;s11d13;;d15;;s8;s9;s15;s18;;;;s15d17;s10;s16w26;s18;s17w28;s6s11;s12s22;s13s23;s14s24;s16s17;s1;s2;s3;s4;s5;s6;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:-4.6585,.5416,0;-4.123,2.1919,0;-3.7024,.2313,0;-3.1669,1.8816,0;.6755,5.7804,0;.7806,6.782,0;1.5956,5.3709,0;2.8867,4.2103,0;-4.864,1.5203,0;-2.9517,.8998,0;2.2694,6.1193,0;1.9085,4.4211,0;3.5596,4.9579,0;3.2543,5.9162,0;;-.3065,.9519,0;1.3131,.9519,0;3.4252,2.5453,0;-5.8152,1.8289,0;-.5889,-.8082,0;3.733,1.5938,0;-.2399,3.3271,0;4.8435,3.7953,0;3.6143,7.6104,0;1.0014,0,0;-2.0006,.5911,0;-1.2577,1.2606,0;2.4738,2.2375,0;2.2646,1.2597,0;1.7656,6.9914,0;.7384,3.1198,0;4.5371,4.7472,0;3.9234,6.6594,0;.5007,1.5426,0;-5.0305,.2074,0;-4.2279,2.6808,0;-3.5997,-.258,0;-2.7964,2.2174,0;.2425,5.5303,0;.4091,7.1166,0;3.901,2.6992,0;-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;3.2573,1.4399,0;4.2087,1.7477,0;3.8869,1.1181,0;-.1363,3.8163,0;-.3436,2.838,0;-.7291,3.4308,0;4.3675,3.6421,0;4.9966,3.3193,0;5.3194,3.9484,0;3.1388,7.4558,0;4.0898,7.765,0;3.4597,8.0859,0;
Duplicates	CHEMBL5187987_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187987_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187987_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187987_t1.sdf