CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39187 (12672)

Formula C₃H₂ClNS

MW 119.57

InChIKey KLEYVGWAORGTIT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 8

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 8

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 1.79

logP 1.7965

PSA 41.13

MR 27.124

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.48796

PM7_Total_Energy_ev -1024.39216

PM7_Electronic_Energy_ev -3440.65712

PM7_Dipole_Debye 3.18102

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.884

PM7_LUMO_Energy_ev -1.227

PM7_COSMO_Area_square_ang 128.88

PM7_COSMO_Volue_cubic_ang 119.58

PM7_Electron_Affinity_ev 1.227

PM7_Ionization_Energy_ev 9.884

PM7_Energy_Gap_ev 8.657

PM7_Global_Hardness_ev 4.3285

PM7_Global_Softness_ev 0.23102691463555505

PM7_Chemical_Potential_ev -5.5555

PM7_Electronigativity_ev 5.5555

PM7_Back_Donation_Energy_ev -1.082125

PM7_Electrophilicity_ev 3.5651588598821764

OPENEYE_Name 2-chlorothiazole

SMILES c1csc(n1)Cl

Canonical_SMILES Clc1nccs1

InChI 1/C3H2ClNS/c4-3-5-1-2-6-3/h1-2H

InChI_3D 1S/C3H2ClNS/c4-3-5-1-2-6-3/h1-2H

AuxInfo 1/0/N:1,2,3,6,4,5/rA:8nCCCNSClHH/rB:d1;;s1d3;s2s3;s3;s1;s2;/rC:;-.3065,.9519,0;1.3131,.9519,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-.2944,-.4041,0;-.7821,1.1062,0;

Duplicates ChEBI39187

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39187.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39187.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39187.sdf

Formula	C₃H₂ClNS
MW	119.57
InChIKey	KLEYVGWAORGTIT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	8
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	8
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	1.79
logP	1.7965
PSA	41.13
MR	27.124
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.48796
PM7_Total_Energy_ev	-1024.39216
PM7_Electronic_Energy_ev	-3440.65712
PM7_Dipole_Debye	3.18102
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.884
PM7_LUMO_Energy_ev	-1.227
PM7_COSMO_Area_square_ang	128.88
PM7_COSMO_Volue_cubic_ang	119.58
PM7_Electron_Affinity_ev	1.227
PM7_Ionization_Energy_ev	9.884
PM7_Energy_Gap_ev	8.657
PM7_Global_Hardness_ev	4.3285
PM7_Global_Softness_ev	0.23102691463555505
PM7_Chemical_Potential_ev	-5.5555
PM7_Electronigativity_ev	5.5555
PM7_Back_Donation_Energy_ev	-1.082125
PM7_Electrophilicity_ev	3.5651588598821764
OPENEYE_Name	2-chlorothiazole
SMILES	c1csc(n1)Cl
Canonical_SMILES	Clc1nccs1
InChI	1/C3H2ClNS/c4-3-5-1-2-6-3/h1-2H
InChI_3D	1S/C3H2ClNS/c4-3-5-1-2-6-3/h1-2H
AuxInfo	1/0/N:1,2,3,6,4,5/rA:8nCCCNSClHH/rB:d1;;s1d3;s2s3;s3;s1;s2;/rC:;-.3065,.9519,0;1.3131,.9519,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-.2944,-.4041,0;-.7821,1.1062,0;
Duplicates	ChEBI39187
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39187.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39187.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39187.sdf