CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199525 (2542500)

Formula C₁₅H₉FO₃S

MW 288.29

InChIKey VBTQIGUSJWCWRT-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 3.9176

PSA 59.59

MR 72.3795

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.25853

PM7_Total_Energy_ev -3490.79584

PM7_Electronic_Energy_ev -21617.53892

PM7_Dipole_Debye 3.25958

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.14

PM7_LUMO_Energy_ev -1.833

PM7_COSMO_Area_square_ang 273.22

PM7_COSMO_Volue_cubic_ang 303.89

PM7_Electron_Affinity_ev 1.833

PM7_Ionization_Energy_ev 10.14

PM7_Energy_Gap_ev 8.307

PM7_Global_Hardness_ev 4.1535

PM7_Global_Softness_ev 0.24076080414108583

PM7_Chemical_Potential_ev -5.9865

PM7_Electronigativity_ev 5.9865

PM7_Back_Donation_Energy_ev -1.038375

PM7_Electrophilicity_ev 4.314214788732395

OPENEYE_Name 2-(4-fluorophenyl)-1,1-dioxo-thiochromen-4-one

SMILES c1ccc2c(c1)C(=O)C=C(S2(=O)=O)c3ccc(cc3)F

Canonical_SMILES Fc1ccc(cc1)C1=CC(=O)c2c(S1(=O)=O)cccc2

InChI 1/C15H9FO3S/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)20(15,18)19/h1-9H

InChI_3D 1S/C15H9FO3S/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)20(15,18)19/h1-9H

AuxInfo 1/0/N:1,2,3,8,4,5,6,7,13,9,11,10,15,12,14,19,16,17,18,20/E:(5,6)(7,8)(18,19)/CRV:20.6/rA:29nCCCCCCCCCCCCCCCOOOFSHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;;s9d13;s10s13;d15;;;s11;s12s14d17d18;s1;s2;s3;s4;s5;s6;s7;s8;s13;/rC:;0,1.0057,0;.868,-.4978,0;4.9944,2.8749,0;5.8584,1.3703,0;5.8661,3.3755,0;6.7301,1.8709,0;.868,1.5138,0;4.995,1.8749,0;1.736,-.0012,0;6.7384,2.876,0;1.7374,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;1.9614,2.2761,0;3.2488,2.2763,0;7.6056,3.374,0;2.6052,1.5109,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;4.5616,3.1253,0;5.8565,.8703,0;5.8658,3.8755,0;7.1618,1.6186,0;.8678,2.0138,0;3.9084,-.2548,0;

Duplicates CHEMBL5199525

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199525.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199525.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199525.sdf

Formula	C₁₅H₉FO₃S
MW	288.29
InChIKey	VBTQIGUSJWCWRT-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	3.9176
PSA	59.59
MR	72.3795
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.25853
PM7_Total_Energy_ev	-3490.79584
PM7_Electronic_Energy_ev	-21617.53892
PM7_Dipole_Debye	3.25958
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.14
PM7_LUMO_Energy_ev	-1.833
PM7_COSMO_Area_square_ang	273.22
PM7_COSMO_Volue_cubic_ang	303.89
PM7_Electron_Affinity_ev	1.833
PM7_Ionization_Energy_ev	10.14
PM7_Energy_Gap_ev	8.307
PM7_Global_Hardness_ev	4.1535
PM7_Global_Softness_ev	0.24076080414108583
PM7_Chemical_Potential_ev	-5.9865
PM7_Electronigativity_ev	5.9865
PM7_Back_Donation_Energy_ev	-1.038375
PM7_Electrophilicity_ev	4.314214788732395
OPENEYE_Name	2-(4-fluorophenyl)-1,1-dioxo-thiochromen-4-one
SMILES	c1ccc2c(c1)C(=O)C=C(S2(=O)=O)c3ccc(cc3)F
Canonical_SMILES	Fc1ccc(cc1)C1=CC(=O)c2c(S1(=O)=O)cccc2
InChI	1/C15H9FO3S/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)20(15,18)19/h1-9H
InChI_3D	1S/C15H9FO3S/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)20(15,18)19/h1-9H
AuxInfo	1/0/N:1,2,3,8,4,5,6,7,13,9,11,10,15,12,14,19,16,17,18,20/E:(5,6)(7,8)(18,19)/CRV:20.6/rA:29nCCCCCCCCCCCCCCCOOOFSHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;;s9d13;s10s13;d15;;;s11;s12s14d17d18;s1;s2;s3;s4;s5;s6;s7;s8;s13;/rC:;0,1.0057,0;.868,-.4978,0;4.9944,2.8749,0;5.8584,1.3703,0;5.8661,3.3755,0;6.7301,1.8709,0;.868,1.5138,0;4.995,1.8749,0;1.736,-.0012,0;6.7384,2.876,0;1.7374,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;1.9614,2.2761,0;3.2488,2.2763,0;7.6056,3.374,0;2.6052,1.5109,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;4.5616,3.1253,0;5.8565,.8703,0;5.8658,3.8755,0;7.1618,1.6186,0;.8678,2.0138,0;3.9084,-.2548,0;
Duplicates	CHEMBL5199525
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199525.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199525.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199525.sdf