CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194841_p0 (108027)

Formula C₆H₆N₂OS

MW 154.19

InChIKey GBUTVPCKMACQMG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.07

logP 0.8881

PSA 65.77

MR 39.1968

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.79989

PM7_Total_Energy_ev -1660.97004

PM7_Electronic_Energy_ev -7748.02716

PM7_Dipole_Debye 2.2874

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.816

PM7_LUMO_Energy_ev -0.755

PM7_COSMO_Area_square_ang 172.29

PM7_COSMO_Volue_cubic_ang 168.9

PM7_Electron_Affinity_ev 0.755

PM7_Ionization_Energy_ev 8.816

PM7_Energy_Gap_ev 8.061

PM7_Global_Hardness_ev 4.0305

PM7_Global_Softness_ev 0.24810817516437167

PM7_Chemical_Potential_ev -4.7855

PM7_Electronigativity_ev 4.7855

PM7_Back_Donation_Energy_ev -1.007625

PM7_Electrophilicity_ev 2.8409639312740356

OPENEYE_Name imidazo[2,1-b]thiazol-6-ylmethanol

SMILES c1c(nc2n1ccs2)CO

Canonical_SMILES OCc1cn2c(n1)scc2

InChI 1/C6H6N2OS/c9-4-5-3-8-1-2-10-6(8)7-5/h1-3,9H,4H2

InChI_3D 1S/C6H6N2OS/c9-4-5-3-8-1-2-10-6(8)7-5/h1-3,9H,4H2

AuxInfo 1/0/N:4,5,1,6,2,3,7,8,9,10/rA:16nCCCCCCNNOSHHHHHH/rB:d1;;;d4;s2;s2d3;s1s3s4;s6;s3s5;s1;s4;s5;s6;s6;s9;/rC:.5842,-.8118,0;;1.5413,.493,0;2.4863,-.821,0;3.0782,-.0149,0;-1,.0045,0;.5915,.8064,0;1.5367,-.5071,0;-2,.0091,0;2.4944,.797,0;.4275,-1.2866,0;2.6384,-1.2973,0;3.5782,-.0174,0;-1.0023,-.4955,0;-.9977,.5045,0;-2.2519,-.4228,0;

Duplicates ChEBI194841_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194841_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194841_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194841_p0.sdf

Formula	C₆H₆N₂OS
MW	154.19
InChIKey	GBUTVPCKMACQMG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.07
logP	0.8881
PSA	65.77
MR	39.1968
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.79989
PM7_Total_Energy_ev	-1660.97004
PM7_Electronic_Energy_ev	-7748.02716
PM7_Dipole_Debye	2.2874
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.816
PM7_LUMO_Energy_ev	-0.755
PM7_COSMO_Area_square_ang	172.29
PM7_COSMO_Volue_cubic_ang	168.9
PM7_Electron_Affinity_ev	0.755
PM7_Ionization_Energy_ev	8.816
PM7_Energy_Gap_ev	8.061
PM7_Global_Hardness_ev	4.0305
PM7_Global_Softness_ev	0.24810817516437167
PM7_Chemical_Potential_ev	-4.7855
PM7_Electronigativity_ev	4.7855
PM7_Back_Donation_Energy_ev	-1.007625
PM7_Electrophilicity_ev	2.8409639312740356
OPENEYE_Name	imidazo[2,1-b]thiazol-6-ylmethanol
SMILES	c1c(nc2n1ccs2)CO
Canonical_SMILES	OCc1cn2c(n1)scc2
InChI	1/C6H6N2OS/c9-4-5-3-8-1-2-10-6(8)7-5/h1-3,9H,4H2
InChI_3D	1S/C6H6N2OS/c9-4-5-3-8-1-2-10-6(8)7-5/h1-3,9H,4H2
AuxInfo	1/0/N:4,5,1,6,2,3,7,8,9,10/rA:16nCCCCCCNNOSHHHHHH/rB:d1;;;d4;s2;s2d3;s1s3s4;s6;s3s5;s1;s4;s5;s6;s6;s9;/rC:.5842,-.8118,0;;1.5413,.493,0;2.4863,-.821,0;3.0782,-.0149,0;-1,.0045,0;.5915,.8064,0;1.5367,-.5071,0;-2,.0091,0;2.4944,.797,0;.4275,-1.2866,0;2.6384,-1.2973,0;3.5782,-.0174,0;-1.0023,-.4955,0;-.9977,.5045,0;-2.2519,-.4228,0;
Duplicates	ChEBI194841_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194841_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194841_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194841_p0.sdf