CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194634_p0 (107808)

Formula C₅H₃ClN₂S

MW 158.61

InChIKey WOZMDYAJHVHPMD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 2.0492

PSA 45.54

MR 38.079

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.1929

PM7_Total_Energy_ev -1469.1741

PM7_Electronic_Energy_ev -6327.60947

PM7_Dipole_Debye 5.43776

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.102

PM7_LUMO_Energy_ev -1.013

PM7_COSMO_Area_square_ang 162.5

PM7_COSMO_Volue_cubic_ang 158.74

PM7_Electron_Affinity_ev 1.013

PM7_Ionization_Energy_ev 9.102

PM7_Energy_Gap_ev 8.089

PM7_Global_Hardness_ev 4.0445

PM7_Global_Softness_ev 0.2472493509704537

PM7_Chemical_Potential_ev -5.0575

PM7_Electronigativity_ev 5.0575

PM7_Back_Donation_Energy_ev -1.011125

PM7_Electrophilicity_ev 3.162109809618

OPENEYE_Name 6-chloroimidazo[2,1-b]thiazole

SMILES c1c(nc2n1ccs2)Cl

Canonical_SMILES Clc1cn2c(n1)scc2

InChI 1/C5H3ClN2S/c6-4-3-8-1-2-9-5(8)7-4/h1-3H

InChI_3D 1S/C5H3ClN2S/c6-4-3-8-1-2-9-5(8)7-4/h1-3H

AuxInfo 1/0/N:4,5,1,2,3,9,6,7,8/rA:12nCCCCCNNSClHHH/rB:d1;;;d4;s2d3;s1s3s4;s3s5;s2;s1;s4;s5;/rC:.5842,-.8118,0;;1.5413,.493,0;2.4863,-.821,0;3.0782,-.0149,0;.5915,.8064,0;1.5367,-.5071,0;2.4944,.797,0;-1,.0045,0;.4275,-1.2866,0;2.6384,-1.2973,0;3.5782,-.0174,0;

Duplicates ChEBI194634_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194634_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194634_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194634_p0.sdf

Formula	C₅H₃ClN₂S
MW	158.61
InChIKey	WOZMDYAJHVHPMD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	2.0492
PSA	45.54
MR	38.079
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.1929
PM7_Total_Energy_ev	-1469.1741
PM7_Electronic_Energy_ev	-6327.60947
PM7_Dipole_Debye	5.43776
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.102
PM7_LUMO_Energy_ev	-1.013
PM7_COSMO_Area_square_ang	162.5
PM7_COSMO_Volue_cubic_ang	158.74
PM7_Electron_Affinity_ev	1.013
PM7_Ionization_Energy_ev	9.102
PM7_Energy_Gap_ev	8.089
PM7_Global_Hardness_ev	4.0445
PM7_Global_Softness_ev	0.2472493509704537
PM7_Chemical_Potential_ev	-5.0575
PM7_Electronigativity_ev	5.0575
PM7_Back_Donation_Energy_ev	-1.011125
PM7_Electrophilicity_ev	3.162109809618
OPENEYE_Name	6-chloroimidazo[2,1-b]thiazole
SMILES	c1c(nc2n1ccs2)Cl
Canonical_SMILES	Clc1cn2c(n1)scc2
InChI	1/C5H3ClN2S/c6-4-3-8-1-2-9-5(8)7-4/h1-3H
InChI_3D	1S/C5H3ClN2S/c6-4-3-8-1-2-9-5(8)7-4/h1-3H
AuxInfo	1/0/N:4,5,1,2,3,9,6,7,8/rA:12nCCCCCNNSClHHH/rB:d1;;;d4;s2d3;s1s3s4;s3s5;s2;s1;s4;s5;/rC:.5842,-.8118,0;;1.5413,.493,0;2.4863,-.821,0;3.0782,-.0149,0;.5915,.8064,0;1.5367,-.5071,0;2.4944,.797,0;-1,.0045,0;.4275,-1.2866,0;2.6384,-1.2973,0;3.5782,-.0174,0;
Duplicates	ChEBI194634_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194634_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194634_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194634_p0.sdf