CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107222 (7686)

Formula C₁₁H₅N₃O₄S

MW 275.24

InChIKey JSYUNPJPJSTDRZ-DXIHCBRPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.01

logP 1.1666

PSA 141.25

MR 64.456

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.05575

PM7_Total_Energy_ev -3333.06125

PM7_Electronic_Energy_ev -19161.56353

PM7_Dipole_Debye 0.41734

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.013

PM7_LUMO_Energy_ev -2.13

PM7_COSMO_Area_square_ang 263.69

PM7_COSMO_Volue_cubic_ang 276.03

PM7_Electron_Affinity_ev 2.13

PM7_Ionization_Energy_ev 10.013

PM7_Energy_Gap_ev 7.883

PM7_Global_Hardness_ev 3.9415

PM7_Global_Softness_ev 0.2537105163009007

PM7_Chemical_Potential_ev -6.0715

PM7_Electronigativity_ev 6.0715

PM7_Back_Donation_Energy_ev -0.985375

PM7_Electrophilicity_ev 4.676279620702778

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

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

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

InChI 1/C11H5N3O4S/c15-5-1-2-6(16)8-7(5)13-9(14-8)10-12-4(3-19-10)11(17)18/h1-3H,(H,13,14)(H,17,18)/f/h13,17H

InChI_3D 1S/C11H5N3O4S/c15-5-1-2-6(16)8-7(5)13-9(14-8)10-12-4(3-19-10)11(17)18/h1-3H,(H,13,14)(H,17,18)

AuxInfo 1/1/N:7,8,1,4,9,10,2,3,5,6,11,13,12,14,15,16,17,18,19/E:(1,2)(5,6)(7,8)(13,14)(15,16)(17,18)/F:8,7,1,4,10,9,3,2,5,6,11,13,14,12,16,15,18,17,19/rA:24nCCCCCCCCCCCNNNOOOOSHHHHH/rB:;d2;d1;;s5;;d7;s2s7;s3s8;s4;s2d5;s4d6;s3s5;d9;d10;d11;s11;s1s6;s1;s7;s8;s14;s18;/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;.8674,-1.4979,0;.868,2.5137,0;7.5506,1.1851,0;6.5325,2.5863,0;4.877,-.3098,0;6.2319,-.2893,0;-.4327,-.2506,0;-.4337,1.2545,0;2.8483,1.7923,0;6.937,2.8802,0;

Duplicates CHEMBL107222

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107222.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107222.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107222.sdf

Formula	C₁₁H₅N₃O₄S
MW	275.24
InChIKey	JSYUNPJPJSTDRZ-DXIHCBRPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.01
logP	1.1666
PSA	141.25
MR	64.456
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.05575
PM7_Total_Energy_ev	-3333.06125
PM7_Electronic_Energy_ev	-19161.56353
PM7_Dipole_Debye	0.41734
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.013
PM7_LUMO_Energy_ev	-2.13
PM7_COSMO_Area_square_ang	263.69
PM7_COSMO_Volue_cubic_ang	276.03
PM7_Electron_Affinity_ev	2.13
PM7_Ionization_Energy_ev	10.013
PM7_Energy_Gap_ev	7.883
PM7_Global_Hardness_ev	3.9415
PM7_Global_Softness_ev	0.2537105163009007
PM7_Chemical_Potential_ev	-6.0715
PM7_Electronigativity_ev	6.0715
PM7_Back_Donation_Energy_ev	-0.985375
PM7_Electrophilicity_ev	4.676279620702778
OPENEYE_Name	2-(4,7-dioxo-1~{H}-benzimidazol-2-yl)thiazole-4-carboxylic acid
SMILES	c1c(nc(s1)c2nc3c([nH]2)C(=O)C=CC3=O)C(=O)O
Canonical_SMILES	OC(=O)c1csc(n1)c1nc2c([nH]1)C(=O)C=CC2=O
InChI	1/C11H5N3O4S/c15-5-1-2-6(16)8-7(5)13-9(14-8)10-12-4(3-19-10)11(17)18/h1-3H,(H,13,14)(H,17,18)/f/h13,17H
InChI_3D	1S/C11H5N3O4S/c15-5-1-2-6(16)8-7(5)13-9(14-8)10-12-4(3-19-10)11(17)18/h1-3H,(H,13,14)(H,17,18)
AuxInfo	1/1/N:7,8,1,4,9,10,2,3,5,6,11,13,12,14,15,16,17,18,19/E:(1,2)(5,6)(7,8)(13,14)(15,16)(17,18)/F:8,7,1,4,10,9,3,2,5,6,11,13,14,12,16,15,18,17,19/rA:24nCCCCCCCCCCCNNNOOOOSHHHHH/rB:;d2;d1;;s5;;d7;s2s7;s3s8;s4;s2d5;s4d6;s3s5;d9;d10;d11;s11;s1s6;s1;s7;s8;s14;s18;/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;.8674,-1.4979,0;.868,2.5137,0;7.5506,1.1851,0;6.5325,2.5863,0;4.877,-.3098,0;6.2319,-.2893,0;-.4327,-.2506,0;-.4337,1.2545,0;2.8483,1.7923,0;6.937,2.8802,0;
Duplicates	CHEMBL107222
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107222.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107222.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107222.sdf