CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195786 (2538516)

Formula C₁₇H₉FN₂O₃S

MW 340.33

InChIKey OENUCLJQYBGWFU-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 3.8671

PSA 100.44

MR 89.8342

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.25015

PM7_Total_Energy_ev -4108.4481

PM7_Electronic_Energy_ev -26531.66859

PM7_Dipole_Debye 6.16068

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.438

PM7_LUMO_Energy_ev -1.519

PM7_COSMO_Area_square_ang 327.76

PM7_COSMO_Volue_cubic_ang 353.87

PM7_Electron_Affinity_ev 1.519

PM7_Ionization_Energy_ev 9.438

PM7_Energy_Gap_ev 7.919

PM7_Global_Hardness_ev 3.9595

PM7_Global_Softness_ev 0.2525571410531633

PM7_Chemical_Potential_ev -5.4785

PM7_Electronigativity_ev 5.4785

PM7_Back_Donation_Energy_ev -0.989875

PM7_Electrophilicity_ev 3.7901202487687837

OPENEYE_Name ~{N}-(6-fluoro-1,3-benzothiazol-2-yl)-4-oxo-chromene-2-carboxamide

SMILES c1ccc2c(c1)c(=O)cc(o2)C(=O)Nc3nc4ccc(cc4s3)F

Canonical_SMILES Fc1ccc2c(c1)sc(n2)NC(=O)c1cc(=O)c2c(o1)cccc2

InChI 1/C17H9FN2O3S/c18-9-5-6-11-15(7-9)24-17(19-11)20-16(22)14-8-12(21)10-3-1-2-4-13(10)23-14/h1-8H,(H,19,20,22)/f/h20H

InChI_3D 1S/C17H9FN2O3S/c18-9-5-6-11-15(7-9)24-17(19-11)20-16(22)14-8-12(21)10-3-1-2-4-13(10)23-14/h1-8H,(H,19,20,22)

AuxInfo 1/1/N:1,2,3,5,6,4,7,14,11,8,9,15,10,16,12,17,13,23,18,19,20,21,22,24/F:m/rA:33nCCCCCCCCCCCCCCCCCNNOOOFSHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s6d7;s7d9;;;s8s14;d14;s16;s9d13;s13s17;d15;d17;s10s16;s11;s12s13;s1;s2;s3;s4;s5;s6;s7;s14;s19;/rC:9.301,.5072,0;8.8003,-.365,0;8.7962,1.3711,0;.868,-.4978,0;7.7945,-.3734,0;;.868,1.5138,0;7.7961,1.3726,0;1.736,-.0012,0;7.2936,.5001,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;6.2883,2.2411,0;7.2946,2.2394,0;5.7857,1.3685,0;4.7857,1.3684,0;2.6938,-.3125,0;4.2858,.5024,0;7.7949,3.1053,0;4.2857,2.2344,0;6.2894,.4941,0;-.8675,1.5032,0;2.6938,1.3169,0;9.801,.5091,0;9.0526,-.7967,0;9.0453,1.8045,0;.8677,-.9978,0;7.5457,-.8071,0;-.4327,-.2506,0;.868,2.0138,0;6.0384,2.6742,0;4.5358,.0694,0;

Duplicates CHEMBL5195786

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195786.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195786.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195786.sdf

Formula	C₁₇H₉FN₂O₃S
MW	340.33
InChIKey	OENUCLJQYBGWFU-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	3.8671
PSA	100.44
MR	89.8342
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.25015
PM7_Total_Energy_ev	-4108.4481
PM7_Electronic_Energy_ev	-26531.66859
PM7_Dipole_Debye	6.16068
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.438
PM7_LUMO_Energy_ev	-1.519
PM7_COSMO_Area_square_ang	327.76
PM7_COSMO_Volue_cubic_ang	353.87
PM7_Electron_Affinity_ev	1.519
PM7_Ionization_Energy_ev	9.438
PM7_Energy_Gap_ev	7.919
PM7_Global_Hardness_ev	3.9595
PM7_Global_Softness_ev	0.2525571410531633
PM7_Chemical_Potential_ev	-5.4785
PM7_Electronigativity_ev	5.4785
PM7_Back_Donation_Energy_ev	-0.989875
PM7_Electrophilicity_ev	3.7901202487687837
OPENEYE_Name	~{N}-(6-fluoro-1,3-benzothiazol-2-yl)-4-oxo-chromene-2-carboxamide
SMILES	c1ccc2c(c1)c(=O)cc(o2)C(=O)Nc3nc4ccc(cc4s3)F
Canonical_SMILES	Fc1ccc2c(c1)sc(n2)NC(=O)c1cc(=O)c2c(o1)cccc2
InChI	1/C17H9FN2O3S/c18-9-5-6-11-15(7-9)24-17(19-11)20-16(22)14-8-12(21)10-3-1-2-4-13(10)23-14/h1-8H,(H,19,20,22)/f/h20H
InChI_3D	1S/C17H9FN2O3S/c18-9-5-6-11-15(7-9)24-17(19-11)20-16(22)14-8-12(21)10-3-1-2-4-13(10)23-14/h1-8H,(H,19,20,22)
AuxInfo	1/1/N:1,2,3,5,6,4,7,14,11,8,9,15,10,16,12,17,13,23,18,19,20,21,22,24/F:m/rA:33nCCCCCCCCCCCCCCCCCNNOOOFSHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s6d7;s7d9;;;s8s14;d14;s16;s9d13;s13s17;d15;d17;s10s16;s11;s12s13;s1;s2;s3;s4;s5;s6;s7;s14;s19;/rC:9.301,.5072,0;8.8003,-.365,0;8.7962,1.3711,0;.868,-.4978,0;7.7945,-.3734,0;;.868,1.5138,0;7.7961,1.3726,0;1.736,-.0012,0;7.2936,.5001,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;6.2883,2.2411,0;7.2946,2.2394,0;5.7857,1.3685,0;4.7857,1.3684,0;2.6938,-.3125,0;4.2858,.5024,0;7.7949,3.1053,0;4.2857,2.2344,0;6.2894,.4941,0;-.8675,1.5032,0;2.6938,1.3169,0;9.801,.5091,0;9.0526,-.7967,0;9.0453,1.8045,0;.8677,-.9978,0;7.5457,-.8071,0;-.4327,-.2506,0;.868,2.0138,0;6.0384,2.6742,0;4.5358,.0694,0;
Duplicates	CHEMBL5195786
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195786.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195786.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195786.sdf