CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195865 (2538606)

Formula C₁₈H₁₄N₄O₅S

MW 398.39

InChIKey OBZRSTPTYSUKCF-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 4.8554

PSA 149.69

MR 100.951

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.97785

PM7_Total_Energy_ev -4795.51901

PM7_Electronic_Energy_ev -35088.27687

PM7_Dipole_Debye 5.77942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.639

PM7_LUMO_Energy_ev -1.47

PM7_COSMO_Area_square_ang 378.06

PM7_COSMO_Volue_cubic_ang 436.48

PM7_Electron_Affinity_ev 1.47

PM7_Ionization_Energy_ev 9.639

PM7_Energy_Gap_ev 8.169

PM7_Global_Hardness_ev 4.0845

PM7_Global_Softness_ev 0.24482800832415227

PM7_Chemical_Potential_ev -5.5545

PM7_Electronigativity_ev 5.5545

PM7_Back_Donation_Energy_ev -1.021125

PM7_Electrophilicity_ev 3.77677442159383

OPENEYE_Name 2-hydroxy-5-[(~{E})-[4-(3-pyridylsulfamoyl)phenyl]azo]benzoic acid

SMILES c1cc(cnc1)NS(=O)(=O)c2ccc(cc2)N=Nc3ccc(c(c3)C(=O)O)O

Canonical_SMILES OC(=O)c1cc(/N=N/c2ccc(cc2)S(=O)(=O)Nc2cccnc2)ccc1O

InChI 1/C18H14N4O5S/c23-17-8-5-13(10-16(17)18(24)25)21-20-12-3-6-15(7-4-12)28(26,27)22-14-2-1-9-19-11-14/h1-11,22-23H,(H,24,25)/f/h24H

InChI_3D 1S/C18H14N4O5S/c23-17-8-5-13(10-16(17)18(24)25)21-20-12-3-6-15(7-4-12)28(26,27)22-14-2-1-9-19-11-14/h1-11,22-23H,(H,24,25)/b21-20+

AuxInfo 1/1/N:1,5,3,4,2,7,8,6,10,9,11,13,14,15,17,12,16,18,19,20,21,22,26,23,27,24,25,28/E:(3,4)(6,7)(24,25)(26,27)/F:1,5,3,4,2,7,8,6,10,9,11,13,14,15,17,12,16,18,19,20,21,22,26,27,23,24,25,28/E:(3,4)(6,7)(26,27)/CRV:28.6/rA:42nCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;s4;;s1;;s9;s3d4;s2d9;s5d11;s6d12;s7d8;s12;d10s11;s13;s14w20;s15;d18;;;s16;s18;s17s22d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s26;s27;/rC:-.8675,.4975,0;7.5913,4.618,0;5.8592,.6204,0;4.9939,2.1242,0;;8.4625,5.1193,0;4.988,.1191,0;4.1227,1.6229,0;8.4566,3.1142,0;-.8675,1.5027,0;.8675,1.5027,0;9.3279,3.6155,0;5.8578,1.6205,0;7.5927,3.6179,0;.8675,.4975,0;9.3353,4.6206,0;4.1153,.6178,0;10.1917,3.1117,0;0,2.0104,0;6.7245,2.1192,0;6.726,3.1192,0;2.3818,-.3797,0;10.1873,2.1117,0;3.7473,-.7477,0;2.7498,.9858,0;10.202,5.1194,0;11.0599,3.6079,0;3.2485,.119,0;-1.3001,.2469,0;7.1583,4.868,0;6.2923,.3704,0;4.9954,2.6242,0;0,-.5,0;8.4618,5.6193,0;4.9887,-.3809,0;3.6908,1.8748,0;8.4552,2.6142,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.381,-.8797,0;10.2027,5.6194,0;11.4918,3.356,0;

Duplicates CHEMBL5195865

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195865.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195865.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195865.sdf

Formula	C₁₈H₁₄N₄O₅S
MW	398.39
InChIKey	OBZRSTPTYSUKCF-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	4.8554
PSA	149.69
MR	100.951
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.97785
PM7_Total_Energy_ev	-4795.51901
PM7_Electronic_Energy_ev	-35088.27687
PM7_Dipole_Debye	5.77942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.639
PM7_LUMO_Energy_ev	-1.47
PM7_COSMO_Area_square_ang	378.06
PM7_COSMO_Volue_cubic_ang	436.48
PM7_Electron_Affinity_ev	1.47
PM7_Ionization_Energy_ev	9.639
PM7_Energy_Gap_ev	8.169
PM7_Global_Hardness_ev	4.0845
PM7_Global_Softness_ev	0.24482800832415227
PM7_Chemical_Potential_ev	-5.5545
PM7_Electronigativity_ev	5.5545
PM7_Back_Donation_Energy_ev	-1.021125
PM7_Electrophilicity_ev	3.77677442159383
OPENEYE_Name	2-hydroxy-5-[(~{E})-[4-(3-pyridylsulfamoyl)phenyl]azo]benzoic acid
SMILES	c1cc(cnc1)NS(=O)(=O)c2ccc(cc2)N=Nc3ccc(c(c3)C(=O)O)O
Canonical_SMILES	OC(=O)c1cc(/N=N/c2ccc(cc2)S(=O)(=O)Nc2cccnc2)ccc1O
InChI	1/C18H14N4O5S/c23-17-8-5-13(10-16(17)18(24)25)21-20-12-3-6-15(7-4-12)28(26,27)22-14-2-1-9-19-11-14/h1-11,22-23H,(H,24,25)/f/h24H
InChI_3D	1S/C18H14N4O5S/c23-17-8-5-13(10-16(17)18(24)25)21-20-12-3-6-15(7-4-12)28(26,27)22-14-2-1-9-19-11-14/h1-11,22-23H,(H,24,25)/b21-20+
AuxInfo	1/1/N:1,5,3,4,2,7,8,6,10,9,11,13,14,15,17,12,16,18,19,20,21,22,26,23,27,24,25,28/E:(3,4)(6,7)(24,25)(26,27)/F:1,5,3,4,2,7,8,6,10,9,11,13,14,15,17,12,16,18,19,20,21,22,26,27,23,24,25,28/E:(3,4)(6,7)(26,27)/CRV:28.6/rA:42nCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;s4;;s1;;s9;s3d4;s2d9;s5d11;s6d12;s7d8;s12;d10s11;s13;s14w20;s15;d18;;;s16;s18;s17s22d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s26;s27;/rC:-.8675,.4975,0;7.5913,4.618,0;5.8592,.6204,0;4.9939,2.1242,0;;8.4625,5.1193,0;4.988,.1191,0;4.1227,1.6229,0;8.4566,3.1142,0;-.8675,1.5027,0;.8675,1.5027,0;9.3279,3.6155,0;5.8578,1.6205,0;7.5927,3.6179,0;.8675,.4975,0;9.3353,4.6206,0;4.1153,.6178,0;10.1917,3.1117,0;0,2.0104,0;6.7245,2.1192,0;6.726,3.1192,0;2.3818,-.3797,0;10.1873,2.1117,0;3.7473,-.7477,0;2.7498,.9858,0;10.202,5.1194,0;11.0599,3.6079,0;3.2485,.119,0;-1.3001,.2469,0;7.1583,4.868,0;6.2923,.3704,0;4.9954,2.6242,0;0,-.5,0;8.4618,5.6193,0;4.9887,-.3809,0;3.6908,1.8748,0;8.4552,2.6142,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.381,-.8797,0;10.2027,5.6194,0;11.4918,3.356,0;
Duplicates	CHEMBL5195865
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195865.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195865.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195865.sdf