CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07770 (7250)

Formula C₁₈H₁₄FNO₄S₂

MW 391.43

InChIKey DJPFUQBNQLKCAB-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 5.5154

PSA 120.09

MR 98.752

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.01298

PM7_Total_Energy_ev -4586.41486

PM7_Electronic_Energy_ev -33257.55276

PM7_Dipole_Debye 5.10657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev -1.455

PM7_COSMO_Area_square_ang 361.07

PM7_COSMO_Volue_cubic_ang 417.73

PM7_Electron_Affinity_ev 1.455

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 7.464

PM7_Global_Hardness_ev 3.732

PM7_Global_Softness_ev 0.2679528403001072

PM7_Chemical_Potential_ev -5.187

PM7_Electronigativity_ev 5.187

PM7_Back_Donation_Energy_ev -0.933

PM7_Electrophilicity_ev 3.6046314308681673

OPENEYE_Name 5-(4-fluorophenyl)-3-(p-tolylsulfonylamino)thiophene-2-carboxylic acid

SMILES c1cc(ccc1c2cc(c(s2)C(=O)O)NS(=O)(=O)c3ccc(cc3)C)F

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)Nc1cc(sc1C(=O)O)c1ccc(cc1)F

InChI 1/C18H14FNO4S2/c1-11-2-8-14(9-3-11)26(23,24)20-15-10-16(25-17(15)18(21)22)12-4-6-13(19)7-5-12/h2-10,20H,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H14FNO4S2/c1-11-2-8-14(9-3-11)26(23,24)20-15-10-16(25-17(15)18(21)22)12-4-6-13(19)7-5-12/h2-10,20H,1H3,(H,21,22)

AuxInfo 1/1/N:18,3,4,1,2,5,6,7,8,9,11,10,13,14,12,15,16,17,24,19,20,23,21,22,25,26/E:(2,3)(4,5)(6,7)(8,9)(21,22)(23,24)/F:18,3,4,1,2,5,6,7,8,9,11,10,13,14,12,15,16,17,24,19,23,20,21,22,25,26/E:(2,3)(4,5)(6,7)(8,9)(23,24)/CRV:26.6/rA:40nCCCCCCCCCCCCCCCCCCNOOOOFSSHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s9;s5d6;s7d8;d9s10;d12;s16;s11;s12;d17;;;s17;s13;s15s16;s14s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s23;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;.9477,-4.371,0;-.6365,-3.6634,0;-2.9548,.899,0;-2.4193,2.5493,0;1.3576,-3.4532,0;-.2265,-2.7456,0;;-1.2577,1.2604,0;-.0473,-4.4714,0;1.0015,0,0;-3.1699,1.8809,0;.7726,-2.6358,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-.4551,-5.3845,0;1.5883,-.8097,0;3.007,.5893,0;2.0935,-2.1306,0;.2674,-1.3149,0;2.4741,2.2373,0;-4.1211,2.1895,0;.5008,1.5426,0;1.1805,-1.7228,0;-1.8938,.0999,0;-1.0912,2.5733,0;1.2405,-4.7763,0;-1.1337,-3.7158,0;-3.3252,.5632,0;-2.522,3.0387,0;1.8551,-3.403,0;-.5211,-2.3416,0;-.2944,-.4041,0;-.9117,-5.1806,0;.0014,-5.5884,0;-.659,-5.841,0;2.0856,-.7581,0;2.9498,2.3912,0;

Duplicates DB07770

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07770.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07770.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07770.sdf

Formula	C₁₈H₁₄FNO₄S₂
MW	391.43
InChIKey	DJPFUQBNQLKCAB-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	5.5154
PSA	120.09
MR	98.752
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.01298
PM7_Total_Energy_ev	-4586.41486
PM7_Electronic_Energy_ev	-33257.55276
PM7_Dipole_Debye	5.10657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	-1.455
PM7_COSMO_Area_square_ang	361.07
PM7_COSMO_Volue_cubic_ang	417.73
PM7_Electron_Affinity_ev	1.455
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	7.464
PM7_Global_Hardness_ev	3.732
PM7_Global_Softness_ev	0.2679528403001072
PM7_Chemical_Potential_ev	-5.187
PM7_Electronigativity_ev	5.187
PM7_Back_Donation_Energy_ev	-0.933
PM7_Electrophilicity_ev	3.6046314308681673
OPENEYE_Name	5-(4-fluorophenyl)-3-(p-tolylsulfonylamino)thiophene-2-carboxylic acid
SMILES	c1cc(ccc1c2cc(c(s2)C(=O)O)NS(=O)(=O)c3ccc(cc3)C)F
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)Nc1cc(sc1C(=O)O)c1ccc(cc1)F
InChI	1/C18H14FNO4S2/c1-11-2-8-14(9-3-11)26(23,24)20-15-10-16(25-17(15)18(21)22)12-4-6-13(19)7-5-12/h2-10,20H,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H14FNO4S2/c1-11-2-8-14(9-3-11)26(23,24)20-15-10-16(25-17(15)18(21)22)12-4-6-13(19)7-5-12/h2-10,20H,1H3,(H,21,22)
AuxInfo	1/1/N:18,3,4,1,2,5,6,7,8,9,11,10,13,14,12,15,16,17,24,19,20,23,21,22,25,26/E:(2,3)(4,5)(6,7)(8,9)(21,22)(23,24)/F:18,3,4,1,2,5,6,7,8,9,11,10,13,14,12,15,16,17,24,19,23,20,21,22,25,26/E:(2,3)(4,5)(6,7)(8,9)(23,24)/CRV:26.6/rA:40nCCCCCCCCCCCCCCCCCCNOOOOFSSHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s9;s5d6;s7d8;d9s10;d12;s16;s11;s12;d17;;;s17;s13;s15s16;s14s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s23;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;.9477,-4.371,0;-.6365,-3.6634,0;-2.9548,.899,0;-2.4193,2.5493,0;1.3576,-3.4532,0;-.2265,-2.7456,0;;-1.2577,1.2604,0;-.0473,-4.4714,0;1.0015,0,0;-3.1699,1.8809,0;.7726,-2.6358,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-.4551,-5.3845,0;1.5883,-.8097,0;3.007,.5893,0;2.0935,-2.1306,0;.2674,-1.3149,0;2.4741,2.2373,0;-4.1211,2.1895,0;.5008,1.5426,0;1.1805,-1.7228,0;-1.8938,.0999,0;-1.0912,2.5733,0;1.2405,-4.7763,0;-1.1337,-3.7158,0;-3.3252,.5632,0;-2.522,3.0387,0;1.8551,-3.403,0;-.5211,-2.3416,0;-.2944,-.4041,0;-.9117,-5.1806,0;.0014,-5.5884,0;-.659,-5.841,0;2.0856,-.7581,0;2.9498,2.3912,0;
Duplicates	DB07770
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07770.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07770.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07770.sdf