CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1217 (296)

Formula C₈H₇NS₂

MW 181.27

InChIKey UTBVIMLZIRIFFR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 3.0182

PSA 66.43

MR 51.341

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.52876

PM7_Total_Energy_ev -1616.42493

PM7_Electronic_Energy_ev -8227.46329

PM7_Dipole_Debye 0.85418

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.587

PM7_LUMO_Energy_ev -0.955

PM7_COSMO_Area_square_ang 197.62

PM7_COSMO_Volue_cubic_ang 200.42

PM7_Electron_Affinity_ev 0.955

PM7_Ionization_Energy_ev 8.587

PM7_Energy_Gap_ev 7.632

PM7_Global_Hardness_ev 3.816

PM7_Global_Softness_ev 0.2620545073375262

PM7_Chemical_Potential_ev -4.771

PM7_Electronigativity_ev 4.771

PM7_Back_Donation_Energy_ev -0.954

PM7_Electrophilicity_ev 2.982500131027254

OPENEYE_Name 2-methylsulfanyl-1,3-benzothiazole

SMILES c1ccc2c(c1)nc(s2)SC

Canonical_SMILES CSc1nc2c(s1)cccc2

InChI 1/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3

InChI_3D 1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3

AuxInfo 1/0/N:8,1,2,3,4,5,6,7,9,11,10/rA:18nCCCCCCCCNSSHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5d7;s6s7;s7s8;s1;s2;s3;s4;s8;s8;s8;/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;4.7857,1.3684,0;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;4.3527,1.6184,0;5.2188,1.1184,0;5.0357,1.8014,0;

Duplicates ChEBI1217

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1217.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1217.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1217.sdf

Formula	C₈H₇NS₂
MW	181.27
InChIKey	UTBVIMLZIRIFFR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	3.0182
PSA	66.43
MR	51.341
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.52876
PM7_Total_Energy_ev	-1616.42493
PM7_Electronic_Energy_ev	-8227.46329
PM7_Dipole_Debye	0.85418
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.587
PM7_LUMO_Energy_ev	-0.955
PM7_COSMO_Area_square_ang	197.62
PM7_COSMO_Volue_cubic_ang	200.42
PM7_Electron_Affinity_ev	0.955
PM7_Ionization_Energy_ev	8.587
PM7_Energy_Gap_ev	7.632
PM7_Global_Hardness_ev	3.816
PM7_Global_Softness_ev	0.2620545073375262
PM7_Chemical_Potential_ev	-4.771
PM7_Electronigativity_ev	4.771
PM7_Back_Donation_Energy_ev	-0.954
PM7_Electrophilicity_ev	2.982500131027254
OPENEYE_Name	2-methylsulfanyl-1,3-benzothiazole
SMILES	c1ccc2c(c1)nc(s2)SC
Canonical_SMILES	CSc1nc2c(s1)cccc2
InChI	1/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3
InChI_3D	1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3
AuxInfo	1/0/N:8,1,2,3,4,5,6,7,9,11,10/rA:18nCCCCCCCCNSSHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5d7;s6s7;s7s8;s1;s2;s3;s4;s8;s8;s8;/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;4.7857,1.3684,0;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;4.3527,1.6184,0;5.2188,1.1184,0;5.0357,1.8014,0;
Duplicates	ChEBI1217
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1217.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1217.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1217.sdf