CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106948 (7378)

Formula C₁₁H₆N₄O₃S

MW 274.25

InChIKey DZKWKLULJDCRDA-RWJRRMEYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.42

logP 1.2676

PSA 147.04

MR 65.5916

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.2035

PM7_Total_Energy_ev -3237.73281

PM7_Electronic_Energy_ev -19085.67774

PM7_Dipole_Debye 2.66

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.909

PM7_LUMO_Energy_ev -2.163

PM7_COSMO_Area_square_ang 266.08

PM7_COSMO_Volue_cubic_ang 278.35

PM7_Electron_Affinity_ev 2.163

PM7_Ionization_Energy_ev 9.909

PM7_Energy_Gap_ev 7.746

PM7_Global_Hardness_ev 3.873

PM7_Global_Softness_ev 0.2581977794990963

PM7_Chemical_Potential_ev -6.036

PM7_Electronigativity_ev 6.036

PM7_Back_Donation_Energy_ev -0.96825

PM7_Electrophilicity_ev 4.703498063516654

OPENEYE_Name 2-(4,7-dioxo-1~{H}-benzimidazol-2-yl)thiazole-4-carboxamide

SMILES c1c(nc(s1)c2nc3c([nH]2)C(=O)C=CC3=O)C(=O)N

Canonical_SMILES NC(=O)c1csc(n1)c1nc2c([nH]1)C(=O)C=CC2=O

InChI 1/C11H6N4O3S/c12-9(18)4-3-19-11(13-4)10-14-7-5(16)1-2-6(17)8(7)15-10/h1-3H,(H2,12,18)(H,14,15)/f/h14H,12H2

InChI_3D 1S/C11H6N4O3S/c12-9(18)4-3-19-11(13-4)10-14-7-5(16)1-2-6(17)8(7)15-10/h1-3H,(H2,12,18)(H,14,15)

AuxInfo 1/1/N:7,8,1,4,9,10,2,3,11,5,6,15,13,12,14,16,17,18,19/E:(1,2)(5,6)(7,8)(14,15)(16,17)/F:8,7,1,4,10,9,3,2,11,5,6,15,13,14,12,17,16,18,19/rA:25nCCCCCCCCCCCNNNNOOOSHHHHHH/rB:;d2;d1;;s5;;d7;s2s7;s3s8;s4;s2d5;s4d6;s3s5;s11;d9;d10;d11;s1s6;s1;s7;s8;s14;s15;s15;/rC:5.8268,.0039,0;1.736,-.0013,0;1.736,1.0058,0;5.8281,1.0039,0;3.2858,.5022,0;4.2858,.5023,0;;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;6.6371,1.5918,0;2.6938,-.3126,0;4.8753,1.3121,0;2.6938,1.3168,0;6.5325,2.5863,0;.8674,-1.4979,0;.868,2.5137,0;7.5506,1.1851,0;4.877,-.3098,0;6.2319,-.2893,0;-.4327,-.2506,0;-.4337,1.2545,0;2.8483,1.7923,0;6.0757,2.7896,0;6.937,2.8802,0;

Duplicates CHEMBL106948

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106948.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106948.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106948.sdf

Formula	C₁₁H₆N₄O₃S
MW	274.25
InChIKey	DZKWKLULJDCRDA-RWJRRMEYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.42
logP	1.2676
PSA	147.04
MR	65.5916
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.2035
PM7_Total_Energy_ev	-3237.73281
PM7_Electronic_Energy_ev	-19085.67774
PM7_Dipole_Debye	2.66
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.909
PM7_LUMO_Energy_ev	-2.163
PM7_COSMO_Area_square_ang	266.08
PM7_COSMO_Volue_cubic_ang	278.35
PM7_Electron_Affinity_ev	2.163
PM7_Ionization_Energy_ev	9.909
PM7_Energy_Gap_ev	7.746
PM7_Global_Hardness_ev	3.873
PM7_Global_Softness_ev	0.2581977794990963
PM7_Chemical_Potential_ev	-6.036
PM7_Electronigativity_ev	6.036
PM7_Back_Donation_Energy_ev	-0.96825
PM7_Electrophilicity_ev	4.703498063516654
OPENEYE_Name	2-(4,7-dioxo-1~{H}-benzimidazol-2-yl)thiazole-4-carboxamide
SMILES	c1c(nc(s1)c2nc3c([nH]2)C(=O)C=CC3=O)C(=O)N
Canonical_SMILES	NC(=O)c1csc(n1)c1nc2c([nH]1)C(=O)C=CC2=O
InChI	1/C11H6N4O3S/c12-9(18)4-3-19-11(13-4)10-14-7-5(16)1-2-6(17)8(7)15-10/h1-3H,(H2,12,18)(H,14,15)/f/h14H,12H2
InChI_3D	1S/C11H6N4O3S/c12-9(18)4-3-19-11(13-4)10-14-7-5(16)1-2-6(17)8(7)15-10/h1-3H,(H2,12,18)(H,14,15)
AuxInfo	1/1/N:7,8,1,4,9,10,2,3,11,5,6,15,13,12,14,16,17,18,19/E:(1,2)(5,6)(7,8)(14,15)(16,17)/F:8,7,1,4,10,9,3,2,11,5,6,15,13,14,12,17,16,18,19/rA:25nCCCCCCCCCCCNNNNOOOSHHHHHH/rB:;d2;d1;;s5;;d7;s2s7;s3s8;s4;s2d5;s4d6;s3s5;s11;d9;d10;d11;s1s6;s1;s7;s8;s14;s15;s15;/rC:5.8268,.0039,0;1.736,-.0013,0;1.736,1.0058,0;5.8281,1.0039,0;3.2858,.5022,0;4.2858,.5023,0;;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;6.6371,1.5918,0;2.6938,-.3126,0;4.8753,1.3121,0;2.6938,1.3168,0;6.5325,2.5863,0;.8674,-1.4979,0;.868,2.5137,0;7.5506,1.1851,0;4.877,-.3098,0;6.2319,-.2893,0;-.4327,-.2506,0;-.4337,1.2545,0;2.8483,1.7923,0;6.0757,2.7896,0;6.937,2.8802,0;
Duplicates	CHEMBL106948
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106948.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106948.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106948.sdf