CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195176 (108368)

Formula C₇H₆N₂S₂

MW 182.26

InChIKey TVFORTZHGPWPAE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 2.4132

PSA 79.32

MR 49.136

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.6277

PM7_Total_Energy_ev -1666.01285

PM7_Electronic_Energy_ev -8317.27195

PM7_Dipole_Debye 2.14485

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.711

PM7_LUMO_Energy_ev -1.188

PM7_COSMO_Area_square_ang 193.54

PM7_COSMO_Volue_cubic_ang 197.12

PM7_Electron_Affinity_ev 1.188

PM7_Ionization_Energy_ev 8.711

PM7_Energy_Gap_ev 7.523

PM7_Global_Hardness_ev 3.7615

PM7_Global_Softness_ev 0.2658513890735079

PM7_Chemical_Potential_ev -4.9495

PM7_Electronigativity_ev 4.9495

PM7_Back_Donation_Energy_ev -0.940375

PM7_Electrophilicity_ev 3.2563538814302806

OPENEYE_Name 2-methylsulfanylthiazolo[5,4-b]pyridine

SMILES c1cc2c(nc1)sc(n2)SC

Canonical_SMILES CSc1nc2c(s1)nccc2

InChI 1/C7H6N2S2/c1-10-7-9-5-3-2-4-8-6(5)11-7/h2-4H,1H3

InChI_3D 1S/C7H6N2S2/c1-10-7-9-5-3-2-4-8-6(5)11-7/h2-4H,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9,11,10/rA:17nCCCCCCCNNSSHHHHHH/rB:d1;s1;s2;d4;;;d3s5;s4d6;s5s6;s6s7;s1;s2;s3;s7;s7;s7;/rC:;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;.868,1.5138,0;2.6938,-.3125,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;4.3527,1.6184,0;5.0357,1.8014,0;5.2188,1.1184,0;

Duplicates ChEBI195176

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195176.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195176.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195176.sdf

Formula	C₇H₆N₂S₂
MW	182.26
InChIKey	TVFORTZHGPWPAE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	2.4132
PSA	79.32
MR	49.136
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.6277
PM7_Total_Energy_ev	-1666.01285
PM7_Electronic_Energy_ev	-8317.27195
PM7_Dipole_Debye	2.14485
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.711
PM7_LUMO_Energy_ev	-1.188
PM7_COSMO_Area_square_ang	193.54
PM7_COSMO_Volue_cubic_ang	197.12
PM7_Electron_Affinity_ev	1.188
PM7_Ionization_Energy_ev	8.711
PM7_Energy_Gap_ev	7.523
PM7_Global_Hardness_ev	3.7615
PM7_Global_Softness_ev	0.2658513890735079
PM7_Chemical_Potential_ev	-4.9495
PM7_Electronigativity_ev	4.9495
PM7_Back_Donation_Energy_ev	-0.940375
PM7_Electrophilicity_ev	3.2563538814302806
OPENEYE_Name	2-methylsulfanylthiazolo[5,4-b]pyridine
SMILES	c1cc2c(nc1)sc(n2)SC
Canonical_SMILES	CSc1nc2c(s1)nccc2
InChI	1/C7H6N2S2/c1-10-7-9-5-3-2-4-8-6(5)11-7/h2-4H,1H3
InChI_3D	1S/C7H6N2S2/c1-10-7-9-5-3-2-4-8-6(5)11-7/h2-4H,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9,11,10/rA:17nCCCCCCCNNSSHHHHHH/rB:d1;s1;s2;d4;;;d3s5;s4d6;s5s6;s6s7;s1;s2;s3;s7;s7;s7;/rC:;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;.868,1.5138,0;2.6938,-.3125,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;4.3527,1.6184,0;5.0357,1.8014,0;5.2188,1.1184,0;
Duplicates	ChEBI195176
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195176.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195176.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195176.sdf