CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194909 (108097)

Formula C₈H₈N₂S₂

MW 196.28

InChIKey GYCJZSAIEMSFAV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 3.1816

PSA 92.45

MR 55.7454

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.89352

PM7_Total_Energy_ev -1816.33805

PM7_Electronic_Energy_ev -9632.83646

PM7_Dipole_Debye 3.30695

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.106

PM7_LUMO_Energy_ev -0.652

PM7_COSMO_Area_square_ang 211.05

PM7_COSMO_Volue_cubic_ang 215.73

PM7_Electron_Affinity_ev 0.652

PM7_Ionization_Energy_ev 8.106

PM7_Energy_Gap_ev 7.454

PM7_Global_Hardness_ev 3.727

PM7_Global_Softness_ev 0.26831231553528306

PM7_Chemical_Potential_ev -4.379

PM7_Electronigativity_ev 4.379

PM7_Back_Donation_Energy_ev -0.93175

PM7_Electrophilicity_ev 2.5725303192916553

OPENEYE_Name 2-methylsulfanyl-1,3-benzothiazol-6-amine

SMILES c1cc(cc2c1nc(s2)SC)N

Canonical_SMILES CSc1nc2c(s1)cc(cc2)N

InChI 1/C8H8N2S2/c1-11-8-10-6-3-2-5(9)4-7(6)12-8/h2-4H,9H2,1H3

InChI_3D 1S/C8H8N2S2/c1-11-8-10-6-3-2-5(9)4-7(6)12-8/h2-4H,9H2,1H3

AuxInfo 1/0/N:8,2,1,3,5,4,6,7,10,9,12,11/rA:20nCCCCCCCCNNSSHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s4d7;s5;s6s7;s7s8;s1;s2;s3;s8;s8;s8;s10;s10;/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;4.7857,1.3684,0;2.6938,-.3125,0;-.8675,1.5032,0;2.6938,1.3169,0;4.2858,.5024,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;4.3527,1.6184,0;5.0357,1.8014,0;5.2188,1.1184,0;-1.2998,1.252,0;-.869,2.0032,0;

Duplicates ChEBI194909

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194909.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194909.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194909.sdf

Formula	C₈H₈N₂S₂
MW	196.28
InChIKey	GYCJZSAIEMSFAV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	3.1816
PSA	92.45
MR	55.7454
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.89352
PM7_Total_Energy_ev	-1816.33805
PM7_Electronic_Energy_ev	-9632.83646
PM7_Dipole_Debye	3.30695
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.106
PM7_LUMO_Energy_ev	-0.652
PM7_COSMO_Area_square_ang	211.05
PM7_COSMO_Volue_cubic_ang	215.73
PM7_Electron_Affinity_ev	0.652
PM7_Ionization_Energy_ev	8.106
PM7_Energy_Gap_ev	7.454
PM7_Global_Hardness_ev	3.727
PM7_Global_Softness_ev	0.26831231553528306
PM7_Chemical_Potential_ev	-4.379
PM7_Electronigativity_ev	4.379
PM7_Back_Donation_Energy_ev	-0.93175
PM7_Electrophilicity_ev	2.5725303192916553
OPENEYE_Name	2-methylsulfanyl-1,3-benzothiazol-6-amine
SMILES	c1cc(cc2c1nc(s2)SC)N
Canonical_SMILES	CSc1nc2c(s1)cc(cc2)N
InChI	1/C8H8N2S2/c1-11-8-10-6-3-2-5(9)4-7(6)12-8/h2-4H,9H2,1H3
InChI_3D	1S/C8H8N2S2/c1-11-8-10-6-3-2-5(9)4-7(6)12-8/h2-4H,9H2,1H3
AuxInfo	1/0/N:8,2,1,3,5,4,6,7,10,9,12,11/rA:20nCCCCCCCCNNSSHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s4d7;s5;s6s7;s7s8;s1;s2;s3;s8;s8;s8;s10;s10;/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;4.7857,1.3684,0;2.6938,-.3125,0;-.8675,1.5032,0;2.6938,1.3169,0;4.2858,.5024,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;4.3527,1.6184,0;5.0357,1.8014,0;5.2188,1.1184,0;-1.2998,1.252,0;-.869,2.0032,0;
Duplicates	ChEBI194909
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194909.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194909.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194909.sdf