CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194628 (107803)

Formula C₈H₇NOS

MW 165.21

InChIKey PQXMQZYDBQBWNL-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 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 1.7886

PSA 61.36

MR 45.7478

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.17948

PM7_Total_Energy_ev -1734.66025

PM7_Electronic_Energy_ev -8508.2099

PM7_Dipole_Debye 1.68264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev -0.937

PM7_COSMO_Area_square_ang 184.57

PM7_COSMO_Volue_cubic_ang 183.01

PM7_Electron_Affinity_ev 0.937

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 8.03

PM7_Global_Hardness_ev 4.015

PM7_Global_Softness_ev 0.24906600249066002

PM7_Chemical_Potential_ev -4.952

PM7_Electronigativity_ev 4.952

PM7_Back_Donation_Energy_ev -1.00375

PM7_Electrophilicity_ev 3.053836114570361

OPENEYE_Name 1,3-benzothiazol-2-ylmethanol

SMILES c1ccc2c(c1)nc(s2)CO

Canonical_SMILES OCc1nc2c(s1)cccc2

InChI 1/C8H7NOS/c10-5-8-9-6-3-1-2-4-7(6)11-8/h1-4,10H,5H2

InChI_3D 1S/C8H7NOS/c10-5-8-9-6-3-1-2-4-7(6)11-8/h1-4,10H,5H2

AuxInfo 1/0/N:1,2,3,4,8,5,6,7,9,10,11/rA:18nCCCCCCCCNOSHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5d7;s8;s6s7;s1;s2;s3;s4;s8;s8;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;4.2858,.5024,0;2.6938,-.3125,0;5.2858,.5024,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.2858,1.0024,0;4.2858,.0024,0;5.5358,.9354,0;

Duplicates ChEBI194628

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194628.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194628.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194628.sdf

Formula	C₈H₇NOS
MW	165.21
InChIKey	PQXMQZYDBQBWNL-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	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	1.7886
PSA	61.36
MR	45.7478
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.17948
PM7_Total_Energy_ev	-1734.66025
PM7_Electronic_Energy_ev	-8508.2099
PM7_Dipole_Debye	1.68264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	-0.937
PM7_COSMO_Area_square_ang	184.57
PM7_COSMO_Volue_cubic_ang	183.01
PM7_Electron_Affinity_ev	0.937
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	8.03
PM7_Global_Hardness_ev	4.015
PM7_Global_Softness_ev	0.24906600249066002
PM7_Chemical_Potential_ev	-4.952
PM7_Electronigativity_ev	4.952
PM7_Back_Donation_Energy_ev	-1.00375
PM7_Electrophilicity_ev	3.053836114570361
OPENEYE_Name	1,3-benzothiazol-2-ylmethanol
SMILES	c1ccc2c(c1)nc(s2)CO
Canonical_SMILES	OCc1nc2c(s1)cccc2
InChI	1/C8H7NOS/c10-5-8-9-6-3-1-2-4-7(6)11-8/h1-4,10H,5H2
InChI_3D	1S/C8H7NOS/c10-5-8-9-6-3-1-2-4-7(6)11-8/h1-4,10H,5H2
AuxInfo	1/0/N:1,2,3,4,8,5,6,7,9,10,11/rA:18nCCCCCCCCNOSHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5d7;s8;s6s7;s1;s2;s3;s4;s8;s8;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;4.2858,.5024,0;2.6938,-.3125,0;5.2858,.5024,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.2858,1.0024,0;4.2858,.0024,0;5.5358,.9354,0;
Duplicates	ChEBI194628
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194628.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194628.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194628.sdf