CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194685 (107861)

Formula C₉H₅ClFNOS

MW 229.66

InChIKey FLVXYAGCEOJNQC-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 -27.08131

PM7_Total_Energy_ev -2562.71403

PM7_Electronic_Energy_ev -13006.86182

PM7_Dipole_Debye 1.81267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.782

PM7_LUMO_Energy_ev -1.279

PM7_COSMO_Area_square_ang 215.97

PM7_COSMO_Volue_cubic_ang 227.49

PM7_Electron_Affinity_ev 1.279

PM7_Ionization_Energy_ev 8.782

PM7_Energy_Gap_ev 7.503

PM7_Global_Hardness_ev 3.7515

PM7_Global_Softness_ev 0.2665600426496068

PM7_Chemical_Potential_ev -5.0305

PM7_Electronigativity_ev 5.0305

PM7_Back_Donation_Energy_ev -0.937875

PM7_Electrophilicity_ev 3.3727749233639877

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

SMILES c1cc(c(c(c1)Cl)F)n2c(=O)ccs2

Canonical_SMILES Clc1cccc(c1F)n1sccc1=O

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

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

AuxInfo 1/0/N:1,3,2,7,8,6,4,9,5,14,12,10,11,13/rA:19nCCCCCCCCCNOFSClHHHHH/rB:d1;s1;s2;d4;d3s5;;d7;s7;s4s9;d9;s5;s8s10;s6;s1;s2;s3;s7;s8;/rC:3.4257,2.5489,0;2.4755,2.2371,0;4.1727,1.8763,0;2.2648,1.2595,0;3.0118,.5869,0;3.9696,.8919,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;1.5883,-.8097,0;2.8011,-.3906,0;.5008,1.5426,0;4.7128,.2228,0;3.5289,3.0381,0;2.1039,2.5716,0;4.6478,2.0323,0;-.2944,-.4041,0;-.7821,1.1061,0;

Duplicates ChEBI194685

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194685.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194685.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194685.sdf

Formula	C₉H₅ClFNOS
MW	229.66
InChIKey	FLVXYAGCEOJNQC-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	-27.08131
PM7_Total_Energy_ev	-2562.71403
PM7_Electronic_Energy_ev	-13006.86182
PM7_Dipole_Debye	1.81267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.782
PM7_LUMO_Energy_ev	-1.279
PM7_COSMO_Area_square_ang	215.97
PM7_COSMO_Volue_cubic_ang	227.49
PM7_Electron_Affinity_ev	1.279
PM7_Ionization_Energy_ev	8.782
PM7_Energy_Gap_ev	7.503
PM7_Global_Hardness_ev	3.7515
PM7_Global_Softness_ev	0.2665600426496068
PM7_Chemical_Potential_ev	-5.0305
PM7_Electronigativity_ev	5.0305
PM7_Back_Donation_Energy_ev	-0.937875
PM7_Electrophilicity_ev	3.3727749233639877
OPENEYE_Name	2-(3-chloro-2-fluoro-phenyl)isothiazol-3-one
SMILES	c1cc(c(c(c1)Cl)F)n2c(=O)ccs2
Canonical_SMILES	Clc1cccc(c1F)n1sccc1=O
InChI	1/C9H5ClFNOS/c10-6-2-1-3-7(9(6)11)12-8(13)4-5-14-12/h1-5H
InChI_3D	1S/C9H5ClFNOS/c10-6-2-1-3-7(9(6)11)12-8(13)4-5-14-12/h1-5H
AuxInfo	1/0/N:1,3,2,7,8,6,4,9,5,14,12,10,11,13/rA:19nCCCCCCCCCNOFSClHHHHH/rB:d1;s1;s2;d4;d3s5;;d7;s7;s4s9;d9;s5;s8s10;s6;s1;s2;s3;s7;s8;/rC:3.4257,2.5489,0;2.4755,2.2371,0;4.1727,1.8763,0;2.2648,1.2595,0;3.0118,.5869,0;3.9696,.8919,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;1.5883,-.8097,0;2.8011,-.3906,0;.5008,1.5426,0;4.7128,.2228,0;3.5289,3.0381,0;2.1039,2.5716,0;4.6478,2.0323,0;-.2944,-.4041,0;-.7821,1.1061,0;
Duplicates	ChEBI194685
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194685.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194685.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194685.sdf