CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198202 (2541123)

Formula C₁₀H₇FINO₃S

MW 367.13

InChIKey KXZNZPHKBRQCLV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 3.3944

PSA 64.64

MR 68.597

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.50892

PM7_Total_Energy_ev -3259.42718

PM7_Electronic_Energy_ev -18547.88052

PM7_Dipole_Debye 2.46117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.203

PM7_LUMO_Energy_ev -1.925

PM7_COSMO_Area_square_ang 261.31

PM7_COSMO_Volue_cubic_ang 286.37

PM7_Electron_Affinity_ev 1.925

PM7_Ionization_Energy_ev 9.203

PM7_Energy_Gap_ev 7.278

PM7_Global_Hardness_ev 3.639

PM7_Global_Softness_ev 0.2748007694421544

PM7_Chemical_Potential_ev -5.564

PM7_Electronigativity_ev 5.564

PM7_Back_Donation_Energy_ev -0.90975

PM7_Electrophilicity_ev 4.253654300632042

OPENEYE_Name methyl 8-fluoro-3-iodo-quinoline-5-sulfonate

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

Canonical_SMILES COS(=O)(=O)c1ccc(c2c1cc(I)cn2)F

InChI 1/C10H7FINO3S/c1-16-17(14,15)9-3-2-8(11)10-7(9)4-6(12)5-13-10/h2-5H,1H3

InChI_3D 1S/C10H7FINO3S/c1-16-17(14,15)9-3-2-8(11)10-7(9)4-6(12)5-13-10/h2-5H,1H3

AuxInfo 1/0/N:10,1,2,3,4,9,5,7,8,6,15,17,11,12,13,14,16/E:(14,15)/CRV:17.6/rA:24nCCCCCCCCCCNOOOFSIHHHHHHH/rB:d1;;;s3;s5;s1d6;s2d5;d3s4;;d4s6;;;s10;s7;s8d12d13s14;s9;s1;s2;s3;s4;s10;s10;s10;/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;.8739,-3.4993,0;2.6125,1.5125,0;-.1282,-1.5004,0;1.8718,-1.4982,0;.8728,-2.4993,0;.8707,2.5185,0;.8718,-1.4993,0;4.3437,-.5122,0;-.4338,1.2576,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9191,1.2491,0;.3739,-3.4998,0;1.3739,-3.4988,0;.8744,-3.9993,0;

Duplicates CHEMBL5198202

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198202.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198202.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198202.sdf

Formula	C₁₀H₇FINO₃S
MW	367.13
InChIKey	KXZNZPHKBRQCLV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	3.3944
PSA	64.64
MR	68.597
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.50892
PM7_Total_Energy_ev	-3259.42718
PM7_Electronic_Energy_ev	-18547.88052
PM7_Dipole_Debye	2.46117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.203
PM7_LUMO_Energy_ev	-1.925
PM7_COSMO_Area_square_ang	261.31
PM7_COSMO_Volue_cubic_ang	286.37
PM7_Electron_Affinity_ev	1.925
PM7_Ionization_Energy_ev	9.203
PM7_Energy_Gap_ev	7.278
PM7_Global_Hardness_ev	3.639
PM7_Global_Softness_ev	0.2748007694421544
PM7_Chemical_Potential_ev	-5.564
PM7_Electronigativity_ev	5.564
PM7_Back_Donation_Energy_ev	-0.90975
PM7_Electrophilicity_ev	4.253654300632042
OPENEYE_Name	methyl 8-fluoro-3-iodo-quinoline-5-sulfonate
SMILES	c1cc(c2cc(cnc2c1F)I)S(=O)(=O)OC
Canonical_SMILES	COS(=O)(=O)c1ccc(c2c1cc(I)cn2)F
InChI	1/C10H7FINO3S/c1-16-17(14,15)9-3-2-8(11)10-7(9)4-6(12)5-13-10/h2-5H,1H3
InChI_3D	1S/C10H7FINO3S/c1-16-17(14,15)9-3-2-8(11)10-7(9)4-6(12)5-13-10/h2-5H,1H3
AuxInfo	1/0/N:10,1,2,3,4,9,5,7,8,6,15,17,11,12,13,14,16/E:(14,15)/CRV:17.6/rA:24nCCCCCCCCCCNOOOFSIHHHHHHH/rB:d1;;;s3;s5;s1d6;s2d5;d3s4;;d4s6;;;s10;s7;s8d12d13s14;s9;s1;s2;s3;s4;s10;s10;s10;/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;.8739,-3.4993,0;2.6125,1.5125,0;-.1282,-1.5004,0;1.8718,-1.4982,0;.8728,-2.4993,0;.8707,2.5185,0;.8718,-1.4993,0;4.3437,-.5122,0;-.4338,1.2576,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9191,1.2491,0;.3739,-3.4998,0;1.3739,-3.4988,0;.8744,-3.9993,0;
Duplicates	CHEMBL5198202
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198202.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198202.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198202.sdf