CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34292_t0 (10836)

Formula C₇H₅NS₂

MW 167.24

InChIKey YXIWHUQXZSMYRE-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 2.585

PSA 79.93

MR 46.872

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.09304

PM7_Total_Energy_ev -1466.40723

PM7_Electronic_Energy_ev -6971.64309

PM7_Dipole_Debye 3.06576

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.925

PM7_LUMO_Energy_ev -1.138

PM7_COSMO_Area_square_ang 179.74

PM7_COSMO_Volue_cubic_ang 180.48

PM7_Electron_Affinity_ev 1.138

PM7_Ionization_Energy_ev 8.925

PM7_Energy_Gap_ev 7.787

PM7_Global_Hardness_ev 3.8935

PM7_Global_Softness_ev 0.2568383202773854

PM7_Chemical_Potential_ev -5.0315

PM7_Electronigativity_ev 5.0315

PM7_Back_Donation_Energy_ev -0.973375

PM7_Electrophilicity_ev 3.251058462822653

OPENEYE_Name 1,3-benzothiazole-2-thiol

SMILES c1ccc2c(c1)nc(s2)S

Canonical_SMILES Sc1nc2c(s1)cccc2

InChI 1/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)/f/h9H

InChI_3D 1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,10,9/F:m/rA:15nCCCCCCCNSSHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;s6s7;s7;s1;s2;s3;s4;s10;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.5358,.9354,0;

Duplicates ChEBI34292_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34292_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34292_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34292_t0.sdf

Formula	C₇H₅NS₂
MW	167.24
InChIKey	YXIWHUQXZSMYRE-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	2.585
PSA	79.93
MR	46.872
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.09304
PM7_Total_Energy_ev	-1466.40723
PM7_Electronic_Energy_ev	-6971.64309
PM7_Dipole_Debye	3.06576
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.925
PM7_LUMO_Energy_ev	-1.138
PM7_COSMO_Area_square_ang	179.74
PM7_COSMO_Volue_cubic_ang	180.48
PM7_Electron_Affinity_ev	1.138
PM7_Ionization_Energy_ev	8.925
PM7_Energy_Gap_ev	7.787
PM7_Global_Hardness_ev	3.8935
PM7_Global_Softness_ev	0.2568383202773854
PM7_Chemical_Potential_ev	-5.0315
PM7_Electronigativity_ev	5.0315
PM7_Back_Donation_Energy_ev	-0.973375
PM7_Electrophilicity_ev	3.251058462822653
OPENEYE_Name	1,3-benzothiazole-2-thiol
SMILES	c1ccc2c(c1)nc(s2)S
Canonical_SMILES	Sc1nc2c(s1)cccc2
InChI	1/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)/f/h9H
InChI_3D	1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,10,9/F:m/rA:15nCCCCCCCNSSHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;s6s7;s7;s1;s2;s3;s4;s10;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.5358,.9354,0;
Duplicates	ChEBI34292_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34292_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34292_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34292_t0.sdf