CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198851 (2541797)

Formula C₁₃H₁₂FIN₂O₂S

MW 406.21

InChIKey KRIGSBSLNTWGPV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

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 3.14

logP 3.7817

PSA 58.65

MR 86.63

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.61593

PM7_Total_Energy_ev -3586.50712

PM7_Electronic_Energy_ev -23946.66872

PM7_Dipole_Debye 4.16602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.135

PM7_LUMO_Energy_ev -1.832

PM7_COSMO_Area_square_ang 295.71

PM7_COSMO_Volue_cubic_ang 340.02

PM7_Electron_Affinity_ev 1.832

PM7_Ionization_Energy_ev 9.135

PM7_Energy_Gap_ev 7.303

PM7_Global_Hardness_ev 3.6515

PM7_Global_Softness_ev 0.2738600575106121

PM7_Chemical_Potential_ev -5.4835

PM7_Electronigativity_ev 5.4835

PM7_Back_Donation_Energy_ev -0.912875

PM7_Electrophilicity_ev 4.117317848829249

OPENEYE_Name 8-fluoro-3-iodo-5-pyrrolidin-1-ylsulfonyl-quinoline

SMILES c1cc(c2cc(cnc2c1F)I)S(=O)(=O)N3CCCC3

Canonical_SMILES Ic1cnc2c(c1)c(ccc2F)S(=O)(=O)N1CCCC1

InChI 1/C13H12FIN2O2S/c14-11-3-4-12(10-7-9(15)8-16-13(10)11)20(18,19)17-5-1-2-6-17/h3-4,7-8H,1-2,5-6H2

InChI_3D 1S/C13H12FIN2O2S/c14-11-3-4-12(10-7-9(15)8-16-13(10)11)20(18,19)17-5-1-2-6-17/h3-4,7-8H,1-2,5-6H2

AuxInfo 1/0/N:10,11,1,2,12,13,3,4,9,5,7,8,6,18,20,14,15,16,17,19/E:(1,2)(5,6)(18,19)/CRV:20.6/rA:32nCCCCCCCCCCCCCNNOOFSIHHHHHHHHHHHH/rB:d1;;;s3;s5;s1d6;s2d5;d3s4;;s10;s10;s11;d4s6;s12s13;;;s7;s8s15d16d17;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;/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;.3721,-4.7917,0;1.3736,-4.7921,0;.0661,-3.8397,0;1.6859,-3.8405,0;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;.4237,-5.289,0;-.1172,-4.8945,0;1.8625,-4.8971,0;1.3207,-5.2893,0;-.3909,-4.0426,0;-.1843,-3.407,0;1.9365,-3.4078,0;2.1422,-4.0448,0;

Duplicates CHEMBL5198851

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198851.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198851.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198851.sdf

Formula	C₁₃H₁₂FIN₂O₂S
MW	406.21
InChIKey	KRIGSBSLNTWGPV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
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	3.14
logP	3.7817
PSA	58.65
MR	86.63
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.61593
PM7_Total_Energy_ev	-3586.50712
PM7_Electronic_Energy_ev	-23946.66872
PM7_Dipole_Debye	4.16602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.135
PM7_LUMO_Energy_ev	-1.832
PM7_COSMO_Area_square_ang	295.71
PM7_COSMO_Volue_cubic_ang	340.02
PM7_Electron_Affinity_ev	1.832
PM7_Ionization_Energy_ev	9.135
PM7_Energy_Gap_ev	7.303
PM7_Global_Hardness_ev	3.6515
PM7_Global_Softness_ev	0.2738600575106121
PM7_Chemical_Potential_ev	-5.4835
PM7_Electronigativity_ev	5.4835
PM7_Back_Donation_Energy_ev	-0.912875
PM7_Electrophilicity_ev	4.117317848829249
OPENEYE_Name	8-fluoro-3-iodo-5-pyrrolidin-1-ylsulfonyl-quinoline
SMILES	c1cc(c2cc(cnc2c1F)I)S(=O)(=O)N3CCCC3
Canonical_SMILES	Ic1cnc2c(c1)c(ccc2F)S(=O)(=O)N1CCCC1
InChI	1/C13H12FIN2O2S/c14-11-3-4-12(10-7-9(15)8-16-13(10)11)20(18,19)17-5-1-2-6-17/h3-4,7-8H,1-2,5-6H2
InChI_3D	1S/C13H12FIN2O2S/c14-11-3-4-12(10-7-9(15)8-16-13(10)11)20(18,19)17-5-1-2-6-17/h3-4,7-8H,1-2,5-6H2
AuxInfo	1/0/N:10,11,1,2,12,13,3,4,9,5,7,8,6,18,20,14,15,16,17,19/E:(1,2)(5,6)(18,19)/CRV:20.6/rA:32nCCCCCCCCCCCCCNNOOFSIHHHHHHHHHHHH/rB:d1;;;s3;s5;s1d6;s2d5;d3s4;;s10;s10;s11;d4s6;s12s13;;;s7;s8s15d16d17;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;/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;.3721,-4.7917,0;1.3736,-4.7921,0;.0661,-3.8397,0;1.6859,-3.8405,0;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;.4237,-5.289,0;-.1172,-4.8945,0;1.8625,-4.8971,0;1.3207,-5.2893,0;-.3909,-4.0426,0;-.1843,-3.407,0;1.9365,-3.4078,0;2.1422,-4.0448,0;
Duplicates	CHEMBL5198851
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198851.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198851.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198851.sdf