CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07215 (6610)

Formula C₂₃H₂₁F₃N₂O₄S

MW 478.49

InChIKey ILUPZUOBHCUBKB-IGBJZSFZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.08

logP 5.7002

PSA 116.76

MR 117.724

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.8051

PM7_Total_Energy_ev -6236.4671

PM7_Electronic_Energy_ev -46914.51891

PM7_Dipole_Debye 4.01369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.171

PM7_LUMO_Energy_ev -1.866

PM7_COSMO_Area_square_ang 464.06

PM7_COSMO_Volue_cubic_ang 531.13

PM7_Electron_Affinity_ev 1.866

PM7_Ionization_Energy_ev 9.171

PM7_Energy_Gap_ev 7.305

PM7_Global_Hardness_ev 3.6525

PM7_Global_Softness_ev 0.2737850787132101

PM7_Chemical_Potential_ev -5.5185

PM7_Electronigativity_ev 5.5185

PM7_Back_Donation_Energy_ev -0.913125

PM7_Electrophilicity_ev 4.168903798767968

OPENEYE_Name 2-methyl-2-[4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid

SMILES c1cc(ccc1c2nc(c(s2)C(=O)NCc3ccc(cc3)OC(C(=O)O)(C)C)C)C(F)(F)F

Canonical_SMILES OC(=O)C(Oc1ccc(cc1)CNC(=O)c1sc(nc1C)c1ccc(cc1)C(F)(F)F)(C)C

InChI 1/C23H21F3N2O4S/c1-13-18(33-20(28-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31)/f/h27,30H

InChI_3D 1S/C23H21F3N2O4S/c1-13-18(33-20(28-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31)

AuxInfo 1/1/N:18,19,20,5,6,1,2,3,4,7,8,21,14,10,9,11,12,13,16,15,17,23,22,30,31,32,25,24,26,27,28,29,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(24,25,26)(30,31)/F:18,19,20,5,6,1,2,3,4,7,8,21,14,10,9,11,12,13,16,15,17,23,22,30,31,32,25,24,26,28,27,29,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(24,25,26)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;d13;s9;s13;;s14;;;s10;s11;s17s19s20;s14d15;s16s21;d16;d17;s17;s12s23;s22;s22;s22;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s25;s28;/rC:2.4709,2.2382,0;3.0049,.5874,0;3.4274,2.5475,0;3.9613,.8967,0;-3.5738,3.8346,0;-4.1093,2.1843,0;-4.5299,4.1449,0;-5.0654,2.4946,0;2.2646,1.2597,0;-3.3683,2.8559,0;4.1774,1.8784,0;-5.2806,3.4764,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-7.3617,5.9727,0;-.5889,-.8082,0;-8.1315,4.7863,0;-6.1753,5.2029,0;-2.4171,2.5473,0;5.1289,2.1861,0;-7.1534,4.9946,0;1.0014,0,0;-1.466,2.2386,0;-2.0006,.5911,0;-8.3129,6.2814,0;-6.6188,6.6421,0;-6.9451,4.0166,0;4.8211,3.1376,0;5.4366,1.2347,0;6.0803,2.4939,0;.5007,1.5426,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;-3.2018,4.1688,0;-4.0044,1.6954,0;-4.6326,4.6342,0;-5.4359,2.1588,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-8.2356,5.2754,0;-8.0273,4.2973,0;-8.6205,4.6822,0;-6.0712,4.7139,0;-6.2795,5.692,0;-5.6863,5.3071,0;-2.5715,2.0717,0;-2.2628,3.0229,0;-1.0945,2.5733,0;-6.723,7.1312,0;

Duplicates DB07215

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07215.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07215.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07215.sdf

Formula	C₂₃H₂₁F₃N₂O₄S
MW	478.49
InChIKey	ILUPZUOBHCUBKB-IGBJZSFZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.08
logP	5.7002
PSA	116.76
MR	117.724
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.8051
PM7_Total_Energy_ev	-6236.4671
PM7_Electronic_Energy_ev	-46914.51891
PM7_Dipole_Debye	4.01369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.171
PM7_LUMO_Energy_ev	-1.866
PM7_COSMO_Area_square_ang	464.06
PM7_COSMO_Volue_cubic_ang	531.13
PM7_Electron_Affinity_ev	1.866
PM7_Ionization_Energy_ev	9.171
PM7_Energy_Gap_ev	7.305
PM7_Global_Hardness_ev	3.6525
PM7_Global_Softness_ev	0.2737850787132101
PM7_Chemical_Potential_ev	-5.5185
PM7_Electronigativity_ev	5.5185
PM7_Back_Donation_Energy_ev	-0.913125
PM7_Electrophilicity_ev	4.168903798767968
OPENEYE_Name	2-methyl-2-[4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid
SMILES	c1cc(ccc1c2nc(c(s2)C(=O)NCc3ccc(cc3)OC(C(=O)O)(C)C)C)C(F)(F)F
Canonical_SMILES	OC(=O)C(Oc1ccc(cc1)CNC(=O)c1sc(nc1C)c1ccc(cc1)C(F)(F)F)(C)C
InChI	1/C23H21F3N2O4S/c1-13-18(33-20(28-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31)/f/h27,30H
InChI_3D	1S/C23H21F3N2O4S/c1-13-18(33-20(28-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31)
AuxInfo	1/1/N:18,19,20,5,6,1,2,3,4,7,8,21,14,10,9,11,12,13,16,15,17,23,22,30,31,32,25,24,26,27,28,29,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(24,25,26)(30,31)/F:18,19,20,5,6,1,2,3,4,7,8,21,14,10,9,11,12,13,16,15,17,23,22,30,31,32,25,24,26,28,27,29,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(24,25,26)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;d13;s9;s13;;s14;;;s10;s11;s17s19s20;s14d15;s16s21;d16;d17;s17;s12s23;s22;s22;s22;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s25;s28;/rC:2.4709,2.2382,0;3.0049,.5874,0;3.4274,2.5475,0;3.9613,.8967,0;-3.5738,3.8346,0;-4.1093,2.1843,0;-4.5299,4.1449,0;-5.0654,2.4946,0;2.2646,1.2597,0;-3.3683,2.8559,0;4.1774,1.8784,0;-5.2806,3.4764,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-7.3617,5.9727,0;-.5889,-.8082,0;-8.1315,4.7863,0;-6.1753,5.2029,0;-2.4171,2.5473,0;5.1289,2.1861,0;-7.1534,4.9946,0;1.0014,0,0;-1.466,2.2386,0;-2.0006,.5911,0;-8.3129,6.2814,0;-6.6188,6.6421,0;-6.9451,4.0166,0;4.8211,3.1376,0;5.4366,1.2347,0;6.0803,2.4939,0;.5007,1.5426,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;-3.2018,4.1688,0;-4.0044,1.6954,0;-4.6326,4.6342,0;-5.4359,2.1588,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-8.2356,5.2754,0;-8.0273,4.2973,0;-8.6205,4.6822,0;-6.0712,4.7139,0;-6.2795,5.692,0;-5.6863,5.3071,0;-2.5715,2.0717,0;-2.2628,3.0229,0;-1.0945,2.5733,0;-6.723,7.1312,0;
Duplicates	DB07215
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07215.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07215.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07215.sdf