CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15884 (12639)

Formula C₄H₅NOS

MW 115.15

InChIKey BEGLCMHJXHIJLR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 7

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 0.73

logP 0.4468

PSA 50.24

MR 29.841

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.6447

PM7_Total_Energy_ev -1216.43962

PM7_Electronic_Energy_ev -4773.16624

PM7_Dipole_Debye 3.94523

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.603

PM7_LUMO_Energy_ev -1.012

PM7_COSMO_Area_square_ang 136.87

PM7_COSMO_Volue_cubic_ang 128.94

PM7_Electron_Affinity_ev 1.012

PM7_Ionization_Energy_ev 8.603

PM7_Energy_Gap_ev 7.591

PM7_Global_Hardness_ev 3.7955

PM7_Global_Softness_ev 0.26346989856408903

PM7_Chemical_Potential_ev -4.8075

PM7_Electronigativity_ev 4.8075

PM7_Back_Donation_Energy_ev -0.948875

PM7_Electrophilicity_ev 3.04466555789751

OPENEYE_Name 2-methylisothiazol-3-one

SMILES c1csn(c1=O)C

Canonical_SMILES Cn1sccc1=O

InChI 1/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3

InChI_3D 1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3

AuxInfo 1/0/N:4,1,2,3,5,6,7/rA:12nCCCCNOSHHHHH/rB:d1;s1;;s3s4;d3;s2s5;s1;s2;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;-.2944,-.4041,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;

Duplicates DB15884

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15884.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15884.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15884.sdf

Formula	C₄H₅NOS
MW	115.15
InChIKey	BEGLCMHJXHIJLR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	7
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	0.73
logP	0.4468
PSA	50.24
MR	29.841
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.6447
PM7_Total_Energy_ev	-1216.43962
PM7_Electronic_Energy_ev	-4773.16624
PM7_Dipole_Debye	3.94523
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.603
PM7_LUMO_Energy_ev	-1.012
PM7_COSMO_Area_square_ang	136.87
PM7_COSMO_Volue_cubic_ang	128.94
PM7_Electron_Affinity_ev	1.012
PM7_Ionization_Energy_ev	8.603
PM7_Energy_Gap_ev	7.591
PM7_Global_Hardness_ev	3.7955
PM7_Global_Softness_ev	0.26346989856408903
PM7_Chemical_Potential_ev	-4.8075
PM7_Electronigativity_ev	4.8075
PM7_Back_Donation_Energy_ev	-0.948875
PM7_Electrophilicity_ev	3.04466555789751
OPENEYE_Name	2-methylisothiazol-3-one
SMILES	c1csn(c1=O)C
Canonical_SMILES	Cn1sccc1=O
InChI	1/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3
InChI_3D	1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3
AuxInfo	1/0/N:4,1,2,3,5,6,7/rA:12nCCCCNOSHHHHH/rB:d1;s1;;s3s4;d3;s2s5;s1;s2;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;-.2944,-.4041,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;
Duplicates	DB15884
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15884.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15884.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15884.sdf