CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198660 (2541587)

Formula C₁₀H₉FN₂O₂S

MW 240.25

InChIKey SLFGDOVUEQTCBH-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 1.6866

PSA 79.34

MR 59.9207

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.85714

PM7_Total_Energy_ev -2955.42855

PM7_Electronic_Energy_ev -16069.33401

PM7_Dipole_Debye 4.84508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.917

PM7_LUMO_Energy_ev -1.366

PM7_COSMO_Area_square_ang 247.89

PM7_COSMO_Volue_cubic_ang 257.76

PM7_Electron_Affinity_ev 1.366

PM7_Ionization_Energy_ev 8.917

PM7_Energy_Gap_ev 7.551

PM7_Global_Hardness_ev 3.7755

PM7_Global_Softness_ev 0.2648655807177857

PM7_Chemical_Potential_ev -5.1415

PM7_Electronigativity_ev 5.1415

PM7_Back_Donation_Energy_ev -0.943875

PM7_Electrophilicity_ev 3.500863759766918

OPENEYE_Name ~{N}-[(6-fluoro-3-oxo-1,2-benzothiazol-2-yl)methyl]acetamide

SMILES c1cc(cc2c1c(=O)n(s2)CNC(=O)C)F

Canonical_SMILES CC(=O)NCn1sc2c(c1=O)ccc(c2)F

InChI 1/C10H9FN2O2S/c1-6(14)12-5-13-10(15)8-3-2-7(11)4-9(8)16-13/h2-4H,5H2,1H3,(H,12,14)/f/h12H

InChI_3D 1S/C10H9FN2O2S/c1-6(14)12-5-13-10(15)8-3-2-7(11)4-9(8)16-13/h2-4H,5H2,1H3,(H,12,14)

AuxInfo 1/1/N:9,2,1,3,10,8,5,4,6,7,15,12,11,14,13,16/F:m/rA:25nCCCCCCCCCCNNOOFSHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;s8;;s7s10;s8s10;d7;d8;s5;s6s11;s1;s2;s3;s9;s9;s9;s10;s10;s12;/rC:.868,-.4979,0;;.868,1.5137,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;2.6938,-.3126,0;5.7857,1.3684,0;5.2857,2.2344,0;4.2858,.5023,0;3.2858,.5022,0;5.2858,.5023,0;3.0028,-1.2637,0;6.7857,1.3684,0;-.8675,1.5033,0;2.6938,1.3168,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;4.8527,1.9843,0;5.7187,2.4844,0;5.0357,2.6674,0;4.2858,1.0023,0;4.2858,.0023,0;5.5358,.0693,0;

Duplicates CHEMBL5198660

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198660.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198660.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198660.sdf

Formula	C₁₀H₉FN₂O₂S
MW	240.25
InChIKey	SLFGDOVUEQTCBH-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	1.6866
PSA	79.34
MR	59.9207
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.85714
PM7_Total_Energy_ev	-2955.42855
PM7_Electronic_Energy_ev	-16069.33401
PM7_Dipole_Debye	4.84508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.917
PM7_LUMO_Energy_ev	-1.366
PM7_COSMO_Area_square_ang	247.89
PM7_COSMO_Volue_cubic_ang	257.76
PM7_Electron_Affinity_ev	1.366
PM7_Ionization_Energy_ev	8.917
PM7_Energy_Gap_ev	7.551
PM7_Global_Hardness_ev	3.7755
PM7_Global_Softness_ev	0.2648655807177857
PM7_Chemical_Potential_ev	-5.1415
PM7_Electronigativity_ev	5.1415
PM7_Back_Donation_Energy_ev	-0.943875
PM7_Electrophilicity_ev	3.500863759766918
OPENEYE_Name	~{N}-[(6-fluoro-3-oxo-1,2-benzothiazol-2-yl)methyl]acetamide
SMILES	c1cc(cc2c1c(=O)n(s2)CNC(=O)C)F
Canonical_SMILES	CC(=O)NCn1sc2c(c1=O)ccc(c2)F
InChI	1/C10H9FN2O2S/c1-6(14)12-5-13-10(15)8-3-2-7(11)4-9(8)16-13/h2-4H,5H2,1H3,(H,12,14)/f/h12H
InChI_3D	1S/C10H9FN2O2S/c1-6(14)12-5-13-10(15)8-3-2-7(11)4-9(8)16-13/h2-4H,5H2,1H3,(H,12,14)
AuxInfo	1/1/N:9,2,1,3,10,8,5,4,6,7,15,12,11,14,13,16/F:m/rA:25nCCCCCCCCCCNNOOFSHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;s8;;s7s10;s8s10;d7;d8;s5;s6s11;s1;s2;s3;s9;s9;s9;s10;s10;s12;/rC:.868,-.4979,0;;.868,1.5137,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;2.6938,-.3126,0;5.7857,1.3684,0;5.2857,2.2344,0;4.2858,.5023,0;3.2858,.5022,0;5.2858,.5023,0;3.0028,-1.2637,0;6.7857,1.3684,0;-.8675,1.5033,0;2.6938,1.3168,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;4.8527,1.9843,0;5.7187,2.4844,0;5.0357,2.6674,0;4.2858,1.0023,0;4.2858,.0023,0;5.5358,.0693,0;
Duplicates	CHEMBL5198660
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198660.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198660.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198660.sdf