CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08560 (8172)

Formula C₁₉H₁₃F₂N₃O₂S₂

MW 417.45

InChIKey GULUFDCOGAXLEP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.62

logP 5.8336

PSA 100.61

MR 103.907

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.36343

PM7_Total_Energy_ev -4940.45931

PM7_Electronic_Energy_ev -36657.71513

PM7_Dipole_Debye 4.68918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev -1.081

PM7_COSMO_Area_square_ang 375.89

PM7_COSMO_Volue_cubic_ang 444.46

PM7_Electron_Affinity_ev 1.081

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 7.838

PM7_Global_Hardness_ev 3.919

PM7_Global_Softness_ev 0.25516713447307987

PM7_Chemical_Potential_ev -5

PM7_Electronigativity_ev 5

PM7_Back_Donation_Energy_ev -0.97975

PM7_Electrophilicity_ev 3.189589180913498

OPENEYE_Name 3-fluoro-~{N}-[2-(4-fluorophenyl)-5-(2-thienyl)pyrazol-3-yl]benzenesulfonamide

SMILES c1cc(cc(c1)S(=O)(=O)Nc2cc(nn2c3ccc(cc3)F)c4cccs4)F

Canonical_SMILES Fc1ccc(cc1)n1nc(cc1NS(=O)(=O)c1cccc(c1)F)c1cccs1

InChI 1/C19H13F2N3O2S2/c20-13-6-8-15(9-7-13)24-19(12-17(22-24)18-5-2-10-27-18)23-28(25,26)16-4-1-3-14(21)11-16/h1-12,23H

InChI_3D 1S/C19H13F2N3O2S2/c20-13-6-8-15(9-7-13)24-19(12-17(22-24)18-5-2-10-27-18)23-28(25,26)16-4-1-3-14(21)11-16/h1-12,23H

AuxInfo 1/0/N:1,2,5,8,9,6,7,3,4,12,10,11,14,15,13,16,17,18,19,25,26,20,22,21,23,24,27,28/E:(6,7)(8,9)(25,26)/CRV:28.6/rA:41nCCCCCCCCCCCCCCCCCCCNNNOOFFSSHHHHHHHHHHHHH/rB:;;;d1;d3;s4;s1;s2;;;d2;s3d4;s6d7;s5d10;d8s10;s11;d9s17;d11;d17;s13s19s20;s19;;;s14;s15;s12s18;s16s22d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;/rC:.9477,-4.371,0;-2.8796,1.2594,0;2.4712,2.238,0;3.0051,.5871,0;-.0473,-4.4714,0;3.4277,2.5473,0;3.9615,.8964,0;1.3576,-3.4532,0;-2.0683,.6722,0;-.2265,-2.7456,0;;-2.5699,2.2101,0;2.2648,1.2595,0;4.1777,1.8781,0;-.6365,-3.6634,0;.7726,-2.6358,0;-.3065,.9518,0;-1.2577,1.2604,0;1.0015,0,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;2.0935,-2.1306,0;.2674,-1.3149,0;5.1292,2.1857,0;-1.631,-3.7682,0;-1.5695,2.2154,0;1.1805,-1.7228,0;1.2405,-4.7763,0;-3.3551,1.1047,0;2.0997,2.5725,0;2.8997,.0984,0;-.2512,-4.928,0;3.5309,3.0365,0;4.3316,.5602,0;1.8551,-3.403,0;-2.068,.1722,0;-.5211,-2.3416,0;-.2944,-.4041,0;-2.8646,2.614,0;2.0856,-.7581,0;

Duplicates DB08560

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08560.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08560.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08560.sdf

Formula	C₁₉H₁₃F₂N₃O₂S₂
MW	417.45
InChIKey	GULUFDCOGAXLEP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.62
logP	5.8336
PSA	100.61
MR	103.907
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.36343
PM7_Total_Energy_ev	-4940.45931
PM7_Electronic_Energy_ev	-36657.71513
PM7_Dipole_Debye	4.68918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	-1.081
PM7_COSMO_Area_square_ang	375.89
PM7_COSMO_Volue_cubic_ang	444.46
PM7_Electron_Affinity_ev	1.081
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	7.838
PM7_Global_Hardness_ev	3.919
PM7_Global_Softness_ev	0.25516713447307987
PM7_Chemical_Potential_ev	-5
PM7_Electronigativity_ev	5
PM7_Back_Donation_Energy_ev	-0.97975
PM7_Electrophilicity_ev	3.189589180913498
OPENEYE_Name	3-fluoro-~{N}-[2-(4-fluorophenyl)-5-(2-thienyl)pyrazol-3-yl]benzenesulfonamide
SMILES	c1cc(cc(c1)S(=O)(=O)Nc2cc(nn2c3ccc(cc3)F)c4cccs4)F
Canonical_SMILES	Fc1ccc(cc1)n1nc(cc1NS(=O)(=O)c1cccc(c1)F)c1cccs1
InChI	1/C19H13F2N3O2S2/c20-13-6-8-15(9-7-13)24-19(12-17(22-24)18-5-2-10-27-18)23-28(25,26)16-4-1-3-14(21)11-16/h1-12,23H
InChI_3D	1S/C19H13F2N3O2S2/c20-13-6-8-15(9-7-13)24-19(12-17(22-24)18-5-2-10-27-18)23-28(25,26)16-4-1-3-14(21)11-16/h1-12,23H
AuxInfo	1/0/N:1,2,5,8,9,6,7,3,4,12,10,11,14,15,13,16,17,18,19,25,26,20,22,21,23,24,27,28/E:(6,7)(8,9)(25,26)/CRV:28.6/rA:41nCCCCCCCCCCCCCCCCCCCNNNOOFFSSHHHHHHHHHHHHH/rB:;;;d1;d3;s4;s1;s2;;;d2;s3d4;s6d7;s5d10;d8s10;s11;d9s17;d11;d17;s13s19s20;s19;;;s14;s15;s12s18;s16s22d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;/rC:.9477,-4.371,0;-2.8796,1.2594,0;2.4712,2.238,0;3.0051,.5871,0;-.0473,-4.4714,0;3.4277,2.5473,0;3.9615,.8964,0;1.3576,-3.4532,0;-2.0683,.6722,0;-.2265,-2.7456,0;;-2.5699,2.2101,0;2.2648,1.2595,0;4.1777,1.8781,0;-.6365,-3.6634,0;.7726,-2.6358,0;-.3065,.9518,0;-1.2577,1.2604,0;1.0015,0,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;2.0935,-2.1306,0;.2674,-1.3149,0;5.1292,2.1857,0;-1.631,-3.7682,0;-1.5695,2.2154,0;1.1805,-1.7228,0;1.2405,-4.7763,0;-3.3551,1.1047,0;2.0997,2.5725,0;2.8997,.0984,0;-.2512,-4.928,0;3.5309,3.0365,0;4.3316,.5602,0;1.8551,-3.403,0;-2.068,.1722,0;-.5211,-2.3416,0;-.2944,-.4041,0;-2.8646,2.614,0;2.0856,-.7581,0;
Duplicates	DB08560
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08560.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08560.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08560.sdf