CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199439 (2542399)

Formula C₉H₆FIN₂O₂S

MW 352.12

InChIKey SQICFFGSDVNDQF-GAJRPKRDNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 3.407

PSA 81.43

MR 65.4124

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.42172

PM7_Total_Energy_ev -3014.13588

PM7_Electronic_Energy_ev -16545.22785

PM7_Dipole_Debye 3.73956

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.124

PM7_LUMO_Energy_ev -1.892

PM7_COSMO_Area_square_ang 246.85

PM7_COSMO_Volue_cubic_ang 268.84

PM7_Electron_Affinity_ev 1.892

PM7_Ionization_Energy_ev 9.124

PM7_Energy_Gap_ev 7.232

PM7_Global_Hardness_ev 3.616

PM7_Global_Softness_ev 0.27654867256637167

PM7_Chemical_Potential_ev -5.508

PM7_Electronigativity_ev 5.508

PM7_Back_Donation_Energy_ev -0.904

PM7_Electrophilicity_ev 4.194975663716814

OPENEYE_Name 8-fluoro-3-iodo-quinoline-5-sulfonamide

SMILES c1cc(c2cc(cnc2c1F)I)S(=O)(=O)N

Canonical_SMILES Ic1cnc2c(c1)c(ccc2F)S(=O)(=O)N

InChI 1/C9H6FIN2O2S/c10-7-1-2-8(16(12,14)15)6-3-5(11)4-13-9(6)7/h1-4H,(H2,12,14,15)/f/h12H2

InChI_3D 1S/C9H6FIN2O2S/c10-7-1-2-8(16(12,14)15)6-3-5(11)4-13-9(6)7/h1-4H,(H2,12,14,15)

AuxInfo 1/1/N:1,2,3,4,9,5,7,8,6,14,16,11,10,12,13,15/E:(14,15)/F:m/E:m/CRV:16.6/rA:22nCCCCCCCCCNNOOFSIHHHHHH/rB:d1;;;s3;s5;s1d6;s2d5;d3s4;d4s6;;;;s7;s8s11d12d13;s9;s1;s2;s3;s4;s11;s11;/rC:0,1.0089,0;;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;3.4805,-.0073,0;2.6125,1.5125,0;.8736,-3.2493,0;1.8726,-2.2482,0;-.1274,-2.2504,0;.8707,2.5185,0;.8726,-2.2493,0;4.3437,-.5122,0;-.4338,1.2576,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9191,1.2491,0;1.3069,-3.4988,0;.4409,-3.4998,0;

Duplicates CHEMBL5199439

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199439.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199439.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199439.sdf

Formula	C₉H₆FIN₂O₂S
MW	352.12
InChIKey	SQICFFGSDVNDQF-GAJRPKRDNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	3.407
PSA	81.43
MR	65.4124
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.42172
PM7_Total_Energy_ev	-3014.13588
PM7_Electronic_Energy_ev	-16545.22785
PM7_Dipole_Debye	3.73956
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.124
PM7_LUMO_Energy_ev	-1.892
PM7_COSMO_Area_square_ang	246.85
PM7_COSMO_Volue_cubic_ang	268.84
PM7_Electron_Affinity_ev	1.892
PM7_Ionization_Energy_ev	9.124
PM7_Energy_Gap_ev	7.232
PM7_Global_Hardness_ev	3.616
PM7_Global_Softness_ev	0.27654867256637167
PM7_Chemical_Potential_ev	-5.508
PM7_Electronigativity_ev	5.508
PM7_Back_Donation_Energy_ev	-0.904
PM7_Electrophilicity_ev	4.194975663716814
OPENEYE_Name	8-fluoro-3-iodo-quinoline-5-sulfonamide
SMILES	c1cc(c2cc(cnc2c1F)I)S(=O)(=O)N
Canonical_SMILES	Ic1cnc2c(c1)c(ccc2F)S(=O)(=O)N
InChI	1/C9H6FIN2O2S/c10-7-1-2-8(16(12,14)15)6-3-5(11)4-13-9(6)7/h1-4H,(H2,12,14,15)/f/h12H2
InChI_3D	1S/C9H6FIN2O2S/c10-7-1-2-8(16(12,14)15)6-3-5(11)4-13-9(6)7/h1-4H,(H2,12,14,15)
AuxInfo	1/1/N:1,2,3,4,9,5,7,8,6,14,16,11,10,12,13,15/E:(14,15)/F:m/E:m/CRV:16.6/rA:22nCCCCCCCCCNNOOFSIHHHHHH/rB:d1;;;s3;s5;s1d6;s2d5;d3s4;d4s6;;;;s7;s8s11d12d13;s9;s1;s2;s3;s4;s11;s11;/rC:0,1.0089,0;;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;3.4805,-.0073,0;2.6125,1.5125,0;.8736,-3.2493,0;1.8726,-2.2482,0;-.1274,-2.2504,0;.8707,2.5185,0;.8726,-2.2493,0;4.3437,-.5122,0;-.4338,1.2576,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9191,1.2491,0;1.3069,-3.4988,0;.4409,-3.4998,0;
Duplicates	CHEMBL5199439
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199439.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199439.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199439.sdf