CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194732 (107909)

Formula C₉H₉NS

MW 163.24

InChIKey XHANCLXYCNTZMM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

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 3.08

logP 2.9131

PSA 41.13

MR 49.552

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.51127

PM7_Total_Energy_ev -1589.88129

PM7_Electronic_Energy_ev -8374.68458

PM7_Dipole_Debye 1.38483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.846

PM7_LUMO_Energy_ev -0.727

PM7_COSMO_Area_square_ang 193.39

PM7_COSMO_Volue_cubic_ang 194.49

PM7_Electron_Affinity_ev 0.727

PM7_Ionization_Energy_ev 8.846

PM7_Energy_Gap_ev 8.119

PM7_Global_Hardness_ev 4.0595

PM7_Global_Softness_ev 0.2463357556349304

PM7_Chemical_Potential_ev -4.7865

PM7_Electronigativity_ev 4.7865

PM7_Back_Donation_Energy_ev -1.014875

PM7_Electrophilicity_ev 2.821847795294987

OPENEYE_Name 2,5-dimethyl-1,3-benzothiazole

SMILES c1cc2c(cc1C)nc(s2)C

Canonical_SMILES Cc1ccc2c(c1)nc(s2)C

InChI 1/C9H9NS/c1-6-3-4-9-8(5-6)10-7(2)11-9/h3-5H,1-2H3

InChI_3D 1S/C9H9NS/c1-6-3-4-9-8(5-6)10-7(2)11-9/h3-5H,1-2H3

AuxInfo 1/0/N:8,9,1,2,3,4,7,5,6,10,11/rA:20nCCCCCCCCCNSHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4;s7;s5d7;s6s7;s1;s2;s3;s8;s8;s8;s9;s9;s9;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;-.8653,-.5013,0;4.2858,.5024,0;2.6938,-.3125,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;

Duplicates ChEBI194732

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194732.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194732.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194732.sdf

Formula	C₉H₉NS
MW	163.24
InChIKey	XHANCLXYCNTZMM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
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	3.08
logP	2.9131
PSA	41.13
MR	49.552
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.51127
PM7_Total_Energy_ev	-1589.88129
PM7_Electronic_Energy_ev	-8374.68458
PM7_Dipole_Debye	1.38483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.846
PM7_LUMO_Energy_ev	-0.727
PM7_COSMO_Area_square_ang	193.39
PM7_COSMO_Volue_cubic_ang	194.49
PM7_Electron_Affinity_ev	0.727
PM7_Ionization_Energy_ev	8.846
PM7_Energy_Gap_ev	8.119
PM7_Global_Hardness_ev	4.0595
PM7_Global_Softness_ev	0.2463357556349304
PM7_Chemical_Potential_ev	-4.7865
PM7_Electronigativity_ev	4.7865
PM7_Back_Donation_Energy_ev	-1.014875
PM7_Electrophilicity_ev	2.821847795294987
OPENEYE_Name	2,5-dimethyl-1,3-benzothiazole
SMILES	c1cc2c(cc1C)nc(s2)C
Canonical_SMILES	Cc1ccc2c(c1)nc(s2)C
InChI	1/C9H9NS/c1-6-3-4-9-8(5-6)10-7(2)11-9/h3-5H,1-2H3
InChI_3D	1S/C9H9NS/c1-6-3-4-9-8(5-6)10-7(2)11-9/h3-5H,1-2H3
AuxInfo	1/0/N:8,9,1,2,3,4,7,5,6,10,11/rA:20nCCCCCCCCCNSHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4;s7;s5d7;s6s7;s1;s2;s3;s8;s8;s8;s9;s9;s9;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;-.8653,-.5013,0;4.2858,.5024,0;2.6938,-.3125,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;
Duplicates	ChEBI194732
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194732.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194732.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194732.sdf