CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08326 (7914)

Formula C₁₀H₆N₂O₂S₂

MW 250.29

InChIKey JJVOROULKOMTKG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 1.4575

PSA 116.09

MR 68.911

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.59149

PM7_Total_Energy_ev -2624.66418

PM7_Electronic_Energy_ev -14471.82505

PM7_Dipole_Debye 3.42011

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.34

PM7_LUMO_Energy_ev -2.044

PM7_COSMO_Area_square_ang 242.31

PM7_COSMO_Volue_cubic_ang 252.63

PM7_Electron_Affinity_ev 2.044

PM7_Ionization_Energy_ev 9.34

PM7_Energy_Gap_ev 7.296

PM7_Global_Hardness_ev 3.648

PM7_Global_Softness_ev 0.2741228070175439

PM7_Chemical_Potential_ev -5.692

PM7_Electronigativity_ev 5.692

PM7_Back_Donation_Energy_ev -0.912

PM7_Electrophilicity_ev 4.440633771929825

OPENEYE_Name 2-(6-hydroxy-1,3-benzothiazol-2-yl)thiazol-4-one

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

Canonical_SMILES Oc1ccc2c(c1)sc(n2)C1=NC(=O)CS1

InChI 1/C10H6N2O2S2/c13-5-1-2-6-7(3-5)16-10(11-6)9-12-8(14)4-15-9/h1-3,13H,4H2

InChI_3D 1S/C10H6N2O2S2/c13-5-1-2-6-7(3-5)16-10(11-6)9-12-8(14)4-15-9/h1-3,13H,4H2

AuxInfo 1/0/N:2,1,3,10,5,4,6,9,8,7,11,12,14,13,16,15/rA:22nCCCCCCCCCCNNOOSSHHHHHH/rB:d1;;s1;s2d3;s3d4;;s7;;s9;s4d7;d8s9;d9;s5;s6s7;s8s10;s1;s2;s3;s10;s10;s14;/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;5.8281,1.004,0;5.8268,.004,0;2.6938,-.3125,0;4.8753,1.3122,0;6.6371,1.5919,0;-.8675,1.5032,0;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;-1.2998,1.252,0;

Duplicates DB08326

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08326.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08326.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08326.sdf

Formula	C₁₀H₆N₂O₂S₂
MW	250.29
InChIKey	JJVOROULKOMTKG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	1.4575
PSA	116.09
MR	68.911
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.59149
PM7_Total_Energy_ev	-2624.66418
PM7_Electronic_Energy_ev	-14471.82505
PM7_Dipole_Debye	3.42011
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.34
PM7_LUMO_Energy_ev	-2.044
PM7_COSMO_Area_square_ang	242.31
PM7_COSMO_Volue_cubic_ang	252.63
PM7_Electron_Affinity_ev	2.044
PM7_Ionization_Energy_ev	9.34
PM7_Energy_Gap_ev	7.296
PM7_Global_Hardness_ev	3.648
PM7_Global_Softness_ev	0.2741228070175439
PM7_Chemical_Potential_ev	-5.692
PM7_Electronigativity_ev	5.692
PM7_Back_Donation_Energy_ev	-0.912
PM7_Electrophilicity_ev	4.440633771929825
OPENEYE_Name	2-(6-hydroxy-1,3-benzothiazol-2-yl)thiazol-4-one
SMILES	c1cc(cc2c1nc(s2)C3=NC(=O)CS3)O
Canonical_SMILES	Oc1ccc2c(c1)sc(n2)C1=NC(=O)CS1
InChI	1/C10H6N2O2S2/c13-5-1-2-6-7(3-5)16-10(11-6)9-12-8(14)4-15-9/h1-3,13H,4H2
InChI_3D	1S/C10H6N2O2S2/c13-5-1-2-6-7(3-5)16-10(11-6)9-12-8(14)4-15-9/h1-3,13H,4H2
AuxInfo	1/0/N:2,1,3,10,5,4,6,9,8,7,11,12,14,13,16,15/rA:22nCCCCCCCCCCNNOOSSHHHHHH/rB:d1;;s1;s2d3;s3d4;;s7;;s9;s4d7;d8s9;d9;s5;s6s7;s8s10;s1;s2;s3;s10;s10;s14;/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;5.8281,1.004,0;5.8268,.004,0;2.6938,-.3125,0;4.8753,1.3122,0;6.6371,1.5919,0;-.8675,1.5032,0;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;-1.2998,1.252,0;
Duplicates	DB08326
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08326.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08326.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08326.sdf