CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05416 (5427)

Formula C₂₁H₁₈F₃NO₃S₂

MW 453.5

InChIKey YDBLKRPLXZNVNB-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 50

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 5.42

logP 6.2014

PSA 112.96

MR 111.763

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.5582

PM7_Total_Energy_ev -5645.32229

PM7_Electronic_Energy_ev -41447.1068

PM7_Dipole_Debye 5.37396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.834

PM7_LUMO_Energy_ev -1.455

PM7_COSMO_Area_square_ang 422.16

PM7_COSMO_Volue_cubic_ang 505.83

PM7_Electron_Affinity_ev 1.455

PM7_Ionization_Energy_ev 8.834

PM7_Energy_Gap_ev 7.379

PM7_Global_Hardness_ev 3.6895

PM7_Global_Softness_ev 0.2710394362379726

PM7_Chemical_Potential_ev -5.1445

PM7_Electronigativity_ev 5.1445

PM7_Back_Donation_Energy_ev -0.922375

PM7_Electrophilicity_ev 3.586648631250847

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

SMILES c1cc(ccc1c2nc(c(s2)CSc3ccc(c(c3)C)OCC(=O)O)C)C(F)(F)F

Canonical_SMILES OC(=O)COc1ccc(cc1C)SCc1sc(nc1C)c1ccc(cc1)C(F)(F)F

InChI 1/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)/f/h26H

InChI_3D 1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)

AuxInfo 1/1/N:17,18,1,2,3,4,6,5,7,20,19,10,13,8,9,12,11,14,16,15,21,26,27,28,22,23,24,25,30,29/E:(3,4)(5,6)(22,23,24)(26,27)/F:17,18,1,2,3,4,6,5,7,20,19,10,13,8,9,12,11,14,16,15,21,26,27,28,22,24,23,25,30,29/E:(3,4)(5,6)(22,23,24)/rA:48nCCCCCCCCCCCCCCCCCCCCCNOOOFFFSSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s7;s5d10;s6d7;;d13;s8;;s10;s13;s14;s16;s9;s13d15;d16;s16;s11s20;s21;s21;s21;s14s15;s12s19;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s24;/rC:2.4709,2.2382,0;3.0049,.5874,0;3.4274,2.5475,0;3.9613,.8967,0;-1.8838,4.2077,0;-1.6744,3.2245,0;-3.3714,2.8631,0;2.2646,1.2597,0;4.1774,1.8784,0;-3.5807,3.8463,0;-2.8359,4.5136,0;-2.4171,2.5473,0;;-.3065,.9519,0;1.3131,.9519,0;-1.5584,6.8305,0;-4.5315,4.1563,0;-.5889,-.8082,0;-1.2577,1.2606,0;-2.3013,6.1611,0;5.1289,2.1861,0;1.0014,0,0;-1.7667,7.8085,0;-.6072,6.5218,0;-3.0442,5.4916,0;4.8211,3.1376,0;5.4366,1.2347,0;6.0803,2.4939,0;.5007,1.5426,0;-2.2089,1.5692,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;-1.5128,4.5429,0;-1.1984,3.0716,0;-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;-1.412,.785,0;-1.1034,1.7361,0;-2.636,6.5325,0;-1.9666,5.7896,0;-.2358,6.8565,0;

Duplicates DB05416

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05416.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05416.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05416.sdf

Formula	C₂₁H₁₈F₃NO₃S₂
MW	453.5
InChIKey	YDBLKRPLXZNVNB-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	50
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	5.42
logP	6.2014
PSA	112.96
MR	111.763
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.5582
PM7_Total_Energy_ev	-5645.32229
PM7_Electronic_Energy_ev	-41447.1068
PM7_Dipole_Debye	5.37396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.834
PM7_LUMO_Energy_ev	-1.455
PM7_COSMO_Area_square_ang	422.16
PM7_COSMO_Volue_cubic_ang	505.83
PM7_Electron_Affinity_ev	1.455
PM7_Ionization_Energy_ev	8.834
PM7_Energy_Gap_ev	7.379
PM7_Global_Hardness_ev	3.6895
PM7_Global_Softness_ev	0.2710394362379726
PM7_Chemical_Potential_ev	-5.1445
PM7_Electronigativity_ev	5.1445
PM7_Back_Donation_Energy_ev	-0.922375
PM7_Electrophilicity_ev	3.586648631250847
OPENEYE_Name	2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
SMILES	c1cc(ccc1c2nc(c(s2)CSc3ccc(c(c3)C)OCC(=O)O)C)C(F)(F)F
Canonical_SMILES	OC(=O)COc1ccc(cc1C)SCc1sc(nc1C)c1ccc(cc1)C(F)(F)F
InChI	1/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)/f/h26H
InChI_3D	1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)
AuxInfo	1/1/N:17,18,1,2,3,4,6,5,7,20,19,10,13,8,9,12,11,14,16,15,21,26,27,28,22,23,24,25,30,29/E:(3,4)(5,6)(22,23,24)(26,27)/F:17,18,1,2,3,4,6,5,7,20,19,10,13,8,9,12,11,14,16,15,21,26,27,28,22,24,23,25,30,29/E:(3,4)(5,6)(22,23,24)/rA:48nCCCCCCCCCCCCCCCCCCCCCNOOOFFFSSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s7;s5d10;s6d7;;d13;s8;;s10;s13;s14;s16;s9;s13d15;d16;s16;s11s20;s21;s21;s21;s14s15;s12s19;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s24;/rC:2.4709,2.2382,0;3.0049,.5874,0;3.4274,2.5475,0;3.9613,.8967,0;-1.8838,4.2077,0;-1.6744,3.2245,0;-3.3714,2.8631,0;2.2646,1.2597,0;4.1774,1.8784,0;-3.5807,3.8463,0;-2.8359,4.5136,0;-2.4171,2.5473,0;;-.3065,.9519,0;1.3131,.9519,0;-1.5584,6.8305,0;-4.5315,4.1563,0;-.5889,-.8082,0;-1.2577,1.2606,0;-2.3013,6.1611,0;5.1289,2.1861,0;1.0014,0,0;-1.7667,7.8085,0;-.6072,6.5218,0;-3.0442,5.4916,0;4.8211,3.1376,0;5.4366,1.2347,0;6.0803,2.4939,0;.5007,1.5426,0;-2.2089,1.5692,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;-1.5128,4.5429,0;-1.1984,3.0716,0;-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;-1.412,.785,0;-1.1034,1.7361,0;-2.636,6.5325,0;-1.9666,5.7896,0;-.2358,6.8565,0;
Duplicates	DB05416
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05416.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05416.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05416.sdf