CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17165 (6190)

Formula C₁₁H₈N₂O₃S₂

MW 280.32

InChIKey BJGNCJDXODQBOB-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.61

logP 1.3841

PSA 136.32

MR 75.2898

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.51571

PM7_Total_Energy_ev -3070.06931

PM7_Electronic_Energy_ev -17941.26639

PM7_Dipole_Debye 0.65734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.153

PM7_LUMO_Energy_ev -1.534

PM7_COSMO_Area_square_ang 269.86

PM7_COSMO_Volue_cubic_ang 289.81

PM7_Electron_Affinity_ev 1.534

PM7_Ionization_Energy_ev 9.153

PM7_Energy_Gap_ev 7.619

PM7_Global_Hardness_ev 3.8095

PM7_Global_Softness_ev 0.262501640635254

PM7_Chemical_Potential_ev -5.3435

PM7_Electronigativity_ev 5.3435

PM7_Back_Donation_Energy_ev -0.952375

PM7_Electrophilicity_ev 3.747603655335346

OPENEYE_Name (4~{S})-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydrothiazole-4-carboxylic acid

SMILES c1cc(cc2c1nc(s2)C3=NC(CS3)C(=O)O)O

Canonical_SMILES OC(=O)[C@H]1CSC(=N1)c1nc2c(s1)cc(cc2)O

InChI 1/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/f/h15H

InChI_3D 1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/t7-/m1/s1

AuxInfo 1/1/N:2,1,3,10,5,4,11,6,8,7,9,12,13,15,14,16,18,17/E:(15,16)/F:2,1,3,10,5,4,11,6,8,7,9,12,13,15,16,14,18,17/rA:26cCCCCCCCCCCCNNOOOSSHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s7;;;s9s10;s4d7;d8s11;d9;s5;s9;s6s7;s8s10;s1;s2;s3;s10;s10;s11;s15;s16;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;6.0355,1.9823,0;5.8268,.004,0;5.8281,1.004,0;2.6938,-.3125,0;4.8753,1.3122,0;6.9864,2.2918,0;-.8675,1.5032,0;5.292,2.651,0;2.6938,1.3169,0;4.877,-.3097,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;6.324,.0567,0;5.9321,-.4848,0;6.3253,.9516,0;-1.2998,1.252,0;5.3957,3.1402,0;

Duplicates ChEBI17165;ChEBI139036

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17165.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17165.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17165.sdf

Formula	C₁₁H₈N₂O₃S₂
MW	280.32
InChIKey	BJGNCJDXODQBOB-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.61
logP	1.3841
PSA	136.32
MR	75.2898
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.51571
PM7_Total_Energy_ev	-3070.06931
PM7_Electronic_Energy_ev	-17941.26639
PM7_Dipole_Debye	0.65734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.153
PM7_LUMO_Energy_ev	-1.534
PM7_COSMO_Area_square_ang	269.86
PM7_COSMO_Volue_cubic_ang	289.81
PM7_Electron_Affinity_ev	1.534
PM7_Ionization_Energy_ev	9.153
PM7_Energy_Gap_ev	7.619
PM7_Global_Hardness_ev	3.8095
PM7_Global_Softness_ev	0.262501640635254
PM7_Chemical_Potential_ev	-5.3435
PM7_Electronigativity_ev	5.3435
PM7_Back_Donation_Energy_ev	-0.952375
PM7_Electrophilicity_ev	3.747603655335346
OPENEYE_Name	(4~{S})-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydrothiazole-4-carboxylic acid
SMILES	c1cc(cc2c1nc(s2)C3=NC(CS3)C(=O)O)O
Canonical_SMILES	OC(=O)[C@H]1CSC(=N1)c1nc2c(s1)cc(cc2)O
InChI	1/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/f/h15H
InChI_3D	1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/t7-/m1/s1
AuxInfo	1/1/N:2,1,3,10,5,4,11,6,8,7,9,12,13,15,14,16,18,17/E:(15,16)/F:2,1,3,10,5,4,11,6,8,7,9,12,13,15,16,14,18,17/rA:26cCCCCCCCCCCCNNOOOSSHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s7;;;s9s10;s4d7;d8s11;d9;s5;s9;s6s7;s8s10;s1;s2;s3;s10;s10;s11;s15;s16;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;6.0355,1.9823,0;5.8268,.004,0;5.8281,1.004,0;2.6938,-.3125,0;4.8753,1.3122,0;6.9864,2.2918,0;-.8675,1.5032,0;5.292,2.651,0;2.6938,1.3169,0;4.877,-.3097,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;6.324,.0567,0;5.9321,-.4848,0;6.3253,.9516,0;-1.2998,1.252,0;5.3957,3.1402,0;
Duplicates	ChEBI17165;ChEBI139036
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17165.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17165.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17165.sdf