CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14197 (11855)

Formula C₄H₄ClNOS

MW 149.59

InChIKey DHNRXBZYEKSXIM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 12

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 1.72

logP 1.1002

PSA 50.24

MR 34.851

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.57299

PM7_Total_Energy_ev -1469.7619

PM7_Electronic_Energy_ev -5858.3827

PM7_Dipole_Debye 3.55908

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev -1.372

PM7_COSMO_Area_square_ang 156.41

PM7_COSMO_Volue_cubic_ang 151.66

PM7_Electron_Affinity_ev 1.372

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 7.514

PM7_Global_Hardness_ev 3.757

PM7_Global_Softness_ev 0.2661698163428267

PM7_Chemical_Potential_ev -5.129

PM7_Electronigativity_ev 5.129

PM7_Back_Donation_Energy_ev -0.93925

PM7_Electrophilicity_ev 3.5010169017833377

OPENEYE_Name 5-chloro-2-methyl-isothiazol-3-one

SMILES c1c(sn(c1=O)C)Cl

Canonical_SMILES Cn1sc(cc1=O)Cl

InChI 1/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3

InChI_3D 1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3

AuxInfo 1/0/N:4,1,2,3,8,5,6,7/rA:12nCCCCNOSClHHHH/rB:d1;s1;;s3s4;d3;s2s5;s2;s1;s4;s4;s4;/rC:;-.3065,.9518,0;1.0015,0,0;2.2648,1.2595,0;1.3133,.9518,0;1.5883,-.8097,0;.5008,1.5426,0;-1.2577,1.2604,0;-.2944,-.4041,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;

Duplicates DB14197

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14197.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14197.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14197.sdf

Formula	C₄H₄ClNOS
MW	149.59
InChIKey	DHNRXBZYEKSXIM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	12
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	1.72
logP	1.1002
PSA	50.24
MR	34.851
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.57299
PM7_Total_Energy_ev	-1469.7619
PM7_Electronic_Energy_ev	-5858.3827
PM7_Dipole_Debye	3.55908
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	-1.372
PM7_COSMO_Area_square_ang	156.41
PM7_COSMO_Volue_cubic_ang	151.66
PM7_Electron_Affinity_ev	1.372
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	7.514
PM7_Global_Hardness_ev	3.757
PM7_Global_Softness_ev	0.2661698163428267
PM7_Chemical_Potential_ev	-5.129
PM7_Electronigativity_ev	5.129
PM7_Back_Donation_Energy_ev	-0.93925
PM7_Electrophilicity_ev	3.5010169017833377
OPENEYE_Name	5-chloro-2-methyl-isothiazol-3-one
SMILES	c1c(sn(c1=O)C)Cl
Canonical_SMILES	Cn1sc(cc1=O)Cl
InChI	1/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
InChI_3D	1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
AuxInfo	1/0/N:4,1,2,3,8,5,6,7/rA:12nCCCCNOSClHHHH/rB:d1;s1;;s3s4;d3;s2s5;s2;s1;s4;s4;s4;/rC:;-.3065,.9518,0;1.0015,0,0;2.2648,1.2595,0;1.3133,.9518,0;1.5883,-.8097,0;.5008,1.5426,0;-1.2577,1.2604,0;-.2944,-.4041,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;
Duplicates	DB14197
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14197.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14197.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14197.sdf