CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195222 (2537910)

Formula C₁₆H₁₂FIN₂O₂S

MW 442.25

InChIKey SNRRBTGXWQLTQD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 4.9287

PSA 67.44

MR 94.8007

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.29474

PM7_Total_Energy_ev -3954.6031

PM7_Electronic_Energy_ev -27844.07831

PM7_Dipole_Debye 3.5425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.162

PM7_LUMO_Energy_ev -1.886

PM7_COSMO_Area_square_ang 327.69

PM7_COSMO_Volue_cubic_ang 387.3

PM7_Electron_Affinity_ev 1.886

PM7_Ionization_Energy_ev 9.162

PM7_Energy_Gap_ev 7.276

PM7_Global_Hardness_ev 3.638

PM7_Global_Softness_ev 0.2748763056624519

PM7_Chemical_Potential_ev -5.524

PM7_Electronigativity_ev 5.524

PM7_Back_Donation_Energy_ev -0.9095

PM7_Electrophilicity_ev 4.19386695986806

OPENEYE_Name ~{N}-benzyl-8-fluoro-3-iodo-quinoline-5-sulfonamide

SMILES c1ccc(cc1)CNS(=O)(=O)c2ccc(c3c2cc(cn3)I)F

Canonical_SMILES Ic1cnc2c(c1)c(ccc2F)S(=O)(=O)NCc1ccccc1

InChI 1/C16H12FIN2O2S/c17-14-6-7-15(13-8-12(18)10-19-16(13)14)23(21,22)20-9-11-4-2-1-3-5-11/h1-8,10,20H,9H2

InChI_3D 1S/C16H12FIN2O2S/c17-14-6-7-15(13-8-12(18)10-19-16(13)14)23(21,22)20-9-11-4-2-1-3-5-11/h1-8,10,20H,9H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,16,9,11,15,10,13,14,12,21,23,17,18,19,20,22/E:(2,3)(4,5)(21,22)/CRV:23.6/rA:35nCCCCCCCCCCCCCCCCNNOOFSIHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8;d4s5;s10;s6d12;s7d10;d8s9;s11;d9s12;s16;;;s13;s14s18d19d20;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s18;/rC:-2.5973,-5.2582,0;-2.6013,-4.2582,0;-1.7322,-5.7598,0;-1.7313,-3.7547,0;-.8622,-5.2563,0;0,1.0089,0;;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;-.8573,-4.2512,0;1.7414,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;3.4805,-.0073,0;.0082,-3.7502,0;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;-3.0301,-5.5087,0;-3.0349,-4.0093,0;-1.7324,-6.2598,0;-1.7333,-3.2547,0;-.4297,-5.5071,0;-.4338,1.2576,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9191,1.2491,0;-.2423,-3.3175,0;.2586,-4.183,0;1.3069,-3.4988,0;

Duplicates CHEMBL5195222

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195222.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195222.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195222.sdf

Formula	C₁₆H₁₂FIN₂O₂S
MW	442.25
InChIKey	SNRRBTGXWQLTQD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	4.9287
PSA	67.44
MR	94.8007
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.29474
PM7_Total_Energy_ev	-3954.6031
PM7_Electronic_Energy_ev	-27844.07831
PM7_Dipole_Debye	3.5425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.162
PM7_LUMO_Energy_ev	-1.886
PM7_COSMO_Area_square_ang	327.69
PM7_COSMO_Volue_cubic_ang	387.3
PM7_Electron_Affinity_ev	1.886
PM7_Ionization_Energy_ev	9.162
PM7_Energy_Gap_ev	7.276
PM7_Global_Hardness_ev	3.638
PM7_Global_Softness_ev	0.2748763056624519
PM7_Chemical_Potential_ev	-5.524
PM7_Electronigativity_ev	5.524
PM7_Back_Donation_Energy_ev	-0.9095
PM7_Electrophilicity_ev	4.19386695986806
OPENEYE_Name	~{N}-benzyl-8-fluoro-3-iodo-quinoline-5-sulfonamide
SMILES	c1ccc(cc1)CNS(=O)(=O)c2ccc(c3c2cc(cn3)I)F
Canonical_SMILES	Ic1cnc2c(c1)c(ccc2F)S(=O)(=O)NCc1ccccc1
InChI	1/C16H12FIN2O2S/c17-14-6-7-15(13-8-12(18)10-19-16(13)14)23(21,22)20-9-11-4-2-1-3-5-11/h1-8,10,20H,9H2
InChI_3D	1S/C16H12FIN2O2S/c17-14-6-7-15(13-8-12(18)10-19-16(13)14)23(21,22)20-9-11-4-2-1-3-5-11/h1-8,10,20H,9H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,16,9,11,15,10,13,14,12,21,23,17,18,19,20,22/E:(2,3)(4,5)(21,22)/CRV:23.6/rA:35nCCCCCCCCCCCCCCCCNNOOFSIHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8;d4s5;s10;s6d12;s7d10;d8s9;s11;d9s12;s16;;;s13;s14s18d19d20;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s18;/rC:-2.5973,-5.2582,0;-2.6013,-4.2582,0;-1.7322,-5.7598,0;-1.7313,-3.7547,0;-.8622,-5.2563,0;0,1.0089,0;;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;-.8573,-4.2512,0;1.7414,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;3.4805,-.0073,0;.0082,-3.7502,0;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;-3.0301,-5.5087,0;-3.0349,-4.0093,0;-1.7324,-6.2598,0;-1.7333,-3.2547,0;-.4297,-5.5071,0;-.4338,1.2576,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9191,1.2491,0;-.2423,-3.3175,0;.2586,-4.183,0;1.3069,-3.4988,0;
Duplicates	CHEMBL5195222
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195222.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195222.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195222.sdf