CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194695 (107872)

Formula C₉H₅ClFNOS

MW 229.66

InChIKey OOOJWRSQJXGEDS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 1

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 3.11

logP 2.6915

PSA 50.24

MR 54.884

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.68147

PM7_Total_Energy_ev -2562.82983

PM7_Electronic_Energy_ev -12758.58052

PM7_Dipole_Debye 4.23999

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.924

PM7_LUMO_Energy_ev -1.466

PM7_COSMO_Area_square_ang 219.19

PM7_COSMO_Volue_cubic_ang 229.96

PM7_Electron_Affinity_ev 1.466

PM7_Ionization_Energy_ev 8.924

PM7_Energy_Gap_ev 7.458

PM7_Global_Hardness_ev 3.729

PM7_Global_Softness_ev 0.2681684097613301

PM7_Chemical_Potential_ev -5.195

PM7_Electronigativity_ev 5.195

PM7_Back_Donation_Energy_ev -0.93225

PM7_Electrophilicity_ev 3.618667873424511

OPENEYE_Name 2-(3-chloro-4-fluoro-phenyl)isothiazol-3-one

SMILES c1cc(c(cc1n2c(=O)ccs2)Cl)F

Canonical_SMILES Fc1ccc(cc1Cl)n1sccc1=O

InChI 1/C9H5ClFNOS/c10-7-5-6(1-2-8(7)11)12-9(13)3-4-14-12/h1-5H

InChI_3D 1S/C9H5ClFNOS/c10-7-5-6(1-2-8(7)11)12-9(13)3-4-14-12/h1-5H

AuxInfo 1/0/N:1,2,7,8,3,4,6,5,9,14,12,10,11,13/rA:19nCCCCCCCCCNOFSClHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;s4s9;d9;s5;s8s10;s6;s1;s2;s3;s7;s8;/rC:2.4755,2.2371,0;3.4257,2.5489,0;3.0118,.5869,0;2.2648,1.2595,0;4.1727,1.8763,0;3.9696,.8919,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;1.5883,-.8097,0;5.1228,2.1882,0;.5008,1.5426,0;4.7128,.2228,0;2.1039,2.5716,0;3.5289,3.0381,0;2.9065,.0981,0;-.2944,-.4041,0;-.7821,1.1061,0;

Duplicates ChEBI194695

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194695.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194695.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194695.sdf

Formula	C₉H₅ClFNOS
MW	229.66
InChIKey	OOOJWRSQJXGEDS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	1
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	3.11
logP	2.6915
PSA	50.24
MR	54.884
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.68147
PM7_Total_Energy_ev	-2562.82983
PM7_Electronic_Energy_ev	-12758.58052
PM7_Dipole_Debye	4.23999
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.924
PM7_LUMO_Energy_ev	-1.466
PM7_COSMO_Area_square_ang	219.19
PM7_COSMO_Volue_cubic_ang	229.96
PM7_Electron_Affinity_ev	1.466
PM7_Ionization_Energy_ev	8.924
PM7_Energy_Gap_ev	7.458
PM7_Global_Hardness_ev	3.729
PM7_Global_Softness_ev	0.2681684097613301
PM7_Chemical_Potential_ev	-5.195
PM7_Electronigativity_ev	5.195
PM7_Back_Donation_Energy_ev	-0.93225
PM7_Electrophilicity_ev	3.618667873424511
OPENEYE_Name	2-(3-chloro-4-fluoro-phenyl)isothiazol-3-one
SMILES	c1cc(c(cc1n2c(=O)ccs2)Cl)F
Canonical_SMILES	Fc1ccc(cc1Cl)n1sccc1=O
InChI	1/C9H5ClFNOS/c10-7-5-6(1-2-8(7)11)12-9(13)3-4-14-12/h1-5H
InChI_3D	1S/C9H5ClFNOS/c10-7-5-6(1-2-8(7)11)12-9(13)3-4-14-12/h1-5H
AuxInfo	1/0/N:1,2,7,8,3,4,6,5,9,14,12,10,11,13/rA:19nCCCCCCCCCNOFSClHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;s4s9;d9;s5;s8s10;s6;s1;s2;s3;s7;s8;/rC:2.4755,2.2371,0;3.4257,2.5489,0;3.0118,.5869,0;2.2648,1.2595,0;4.1727,1.8763,0;3.9696,.8919,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;1.5883,-.8097,0;5.1228,2.1882,0;.5008,1.5426,0;4.7128,.2228,0;2.1039,2.5716,0;3.5289,3.0381,0;2.9065,.0981,0;-.2944,-.4041,0;-.7821,1.1061,0;
Duplicates	ChEBI194695
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194695.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194695.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194695.sdf