CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16332 (13006)

Formula C₂₃H₂₁F₄NO₃S₂

MW 499.54

InChIKey ZUGQWAYOWCBWGM-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.47

logP 7.1191

PSA 112.96

MR 121.373

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.41277

PM7_Total_Energy_ev -6397.496

PM7_Electronic_Energy_ev -46952.50198

PM7_Dipole_Debye 6.43602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.705

PM7_LUMO_Energy_ev -1.492

PM7_COSMO_Area_square_ang 471.54

PM7_COSMO_Volue_cubic_ang 551.4

PM7_Electron_Affinity_ev 1.492

PM7_Ionization_Energy_ev 8.705

PM7_Energy_Gap_ev 7.213

PM7_Global_Hardness_ev 3.6065

PM7_Global_Softness_ev 0.2772771384999307

PM7_Chemical_Potential_ev -5.0985

PM7_Electronigativity_ev 5.0985

PM7_Back_Donation_Energy_ev -0.901625

PM7_Electrophilicity_ev 3.603868328018855

OPENEYE_Name 2-[4-[[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-thiazol-5-yl]methylsulfanyl]-2-methyl-phenoxy]-2-methyl-propanoic acid

SMILES c1cc(cc(c1c2nc(c(s2)CSc3ccc(c(c3)C)OC(C(=O)O)(C)C)C)F)C(F)(F)F

Canonical_SMILES OC(=O)C(Oc1ccc(cc1C)SCc1sc(nc1C)c1ccc(cc1F)C(F)(F)F)(C)C

InChI 1/C23H21F4NO3S2/c1-12-9-15(6-8-18(12)31-22(3,4)21(29)30)32-11-19-13(2)28-20(33-19)16-7-5-14(10-17(16)24)23(25,26)27/h5-10H,11H2,1-4H3,(H,29,30)/f/h29H

InChI_3D 1S/C23H21F4NO3S2/c1-12-9-15(6-8-18(12)31-22(3,4)21(29)30)32-11-19-13(2)28-20(33-19)16-7-5-14(10-17(16)24)23(25,26)27/h5-10H,11H2,1-4H3,(H,29,30)

AuxInfo 1/1/N:17,18,19,20,2,4,1,3,6,5,21,9,13,8,12,7,11,10,14,15,16,23,22,28,29,30,31,24,25,26,27,33,32/E:(3,4)(25,26,27)(29,30)/F:17,18,19,20,2,4,1,3,6,5,21,9,13,8,12,7,11,10,14,15,16,23,22,28,29,30,31,24,26,25,27,33,32/E:(3,4)(25,26,27)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFFSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2d5;s6;s3d9;s5d7;s4d6;;d13;s7;;s9;s13;;;s14;s8;s16s19s20;s13d15;d16;s16;s10s23;s11;s22;s22;s22;s14s15;s12s21;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s26;/rC:3.0087,.5839,0;3.9602,.8916,0;-1.8838,4.2077,0;-1.6744,3.2245,0;3.431,2.544,0;-3.3714,2.8631,0;2.2646,1.2597,0;4.1751,1.8682,0;-3.5807,3.8463,0;-2.8359,4.5136,0;2.472,2.2432,0;-2.4171,2.5473,0;;-.3065,.9519,0;1.3131,.9519,0;-1.7146,7.564,0;-4.5315,4.1563,0;-.5889,-.8082,0;-3.1269,7.6375,0;-1.7881,6.1517,0;-1.2577,1.2606,0;5.1279,2.1718,0;-2.4575,6.8946,0;1.0014,0,0;-1.9229,8.5421,0;-.7634,7.2554,0;-3.2004,6.2252,0;1.7317,2.9155,0;4.8244,3.1246,0;5.4315,1.219,0;6.0808,2.4754,0;.5007,1.5426,0;-2.2089,1.5692,0;2.9034,.0951,0;4.3303,.5554,0;-1.5128,4.5429,0;-1.1984,3.0716,0;3.5385,3.0323,0;-3.7438,2.5295,0;-4.6865,3.681,0;-4.3764,4.6317,0;-5.0068,4.3113,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-2.7555,7.9722,0;-3.4984,7.3028,0;-3.4616,8.0089,0;-2.1595,5.817,0;-1.4166,6.4864,0;-1.4534,5.7803,0;-1.412,.785,0;-1.1034,1.7361,0;-.392,7.5901,0;

Duplicates DB16332

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16332.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16332.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16332.sdf

Formula	C₂₃H₂₁F₄NO₃S₂
MW	499.54
InChIKey	ZUGQWAYOWCBWGM-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.47
logP	7.1191
PSA	112.96
MR	121.373
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.41277
PM7_Total_Energy_ev	-6397.496
PM7_Electronic_Energy_ev	-46952.50198
PM7_Dipole_Debye	6.43602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.705
PM7_LUMO_Energy_ev	-1.492
PM7_COSMO_Area_square_ang	471.54
PM7_COSMO_Volue_cubic_ang	551.4
PM7_Electron_Affinity_ev	1.492
PM7_Ionization_Energy_ev	8.705
PM7_Energy_Gap_ev	7.213
PM7_Global_Hardness_ev	3.6065
PM7_Global_Softness_ev	0.2772771384999307
PM7_Chemical_Potential_ev	-5.0985
PM7_Electronigativity_ev	5.0985
PM7_Back_Donation_Energy_ev	-0.901625
PM7_Electrophilicity_ev	3.603868328018855
OPENEYE_Name	2-[4-[[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-thiazol-5-yl]methylsulfanyl]-2-methyl-phenoxy]-2-methyl-propanoic acid
SMILES	c1cc(cc(c1c2nc(c(s2)CSc3ccc(c(c3)C)OC(C(=O)O)(C)C)C)F)C(F)(F)F
Canonical_SMILES	OC(=O)C(Oc1ccc(cc1C)SCc1sc(nc1C)c1ccc(cc1F)C(F)(F)F)(C)C
InChI	1/C23H21F4NO3S2/c1-12-9-15(6-8-18(12)31-22(3,4)21(29)30)32-11-19-13(2)28-20(33-19)16-7-5-14(10-17(16)24)23(25,26)27/h5-10H,11H2,1-4H3,(H,29,30)/f/h29H
InChI_3D	1S/C23H21F4NO3S2/c1-12-9-15(6-8-18(12)31-22(3,4)21(29)30)32-11-19-13(2)28-20(33-19)16-7-5-14(10-17(16)24)23(25,26)27/h5-10H,11H2,1-4H3,(H,29,30)
AuxInfo	1/1/N:17,18,19,20,2,4,1,3,6,5,21,9,13,8,12,7,11,10,14,15,16,23,22,28,29,30,31,24,25,26,27,33,32/E:(3,4)(25,26,27)(29,30)/F:17,18,19,20,2,4,1,3,6,5,21,9,13,8,12,7,11,10,14,15,16,23,22,28,29,30,31,24,26,25,27,33,32/E:(3,4)(25,26,27)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFFSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2d5;s6;s3d9;s5d7;s4d6;;d13;s7;;s9;s13;;;s14;s8;s16s19s20;s13d15;d16;s16;s10s23;s11;s22;s22;s22;s14s15;s12s21;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s26;/rC:3.0087,.5839,0;3.9602,.8916,0;-1.8838,4.2077,0;-1.6744,3.2245,0;3.431,2.544,0;-3.3714,2.8631,0;2.2646,1.2597,0;4.1751,1.8682,0;-3.5807,3.8463,0;-2.8359,4.5136,0;2.472,2.2432,0;-2.4171,2.5473,0;;-.3065,.9519,0;1.3131,.9519,0;-1.7146,7.564,0;-4.5315,4.1563,0;-.5889,-.8082,0;-3.1269,7.6375,0;-1.7881,6.1517,0;-1.2577,1.2606,0;5.1279,2.1718,0;-2.4575,6.8946,0;1.0014,0,0;-1.9229,8.5421,0;-.7634,7.2554,0;-3.2004,6.2252,0;1.7317,2.9155,0;4.8244,3.1246,0;5.4315,1.219,0;6.0808,2.4754,0;.5007,1.5426,0;-2.2089,1.5692,0;2.9034,.0951,0;4.3303,.5554,0;-1.5128,4.5429,0;-1.1984,3.0716,0;3.5385,3.0323,0;-3.7438,2.5295,0;-4.6865,3.681,0;-4.3764,4.6317,0;-5.0068,4.3113,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-2.7555,7.9722,0;-3.4984,7.3028,0;-3.4616,8.0089,0;-2.1595,5.817,0;-1.4166,6.4864,0;-1.4534,5.7803,0;-1.412,.785,0;-1.1034,1.7361,0;-.392,7.5901,0;
Duplicates	DB16332
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16332.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16332.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16332.sdf