CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197099 (2539950)

Formula C₂₁H₂₀F₃N₃O₃S₂

MW 483.53

InChIKey KNKNARMEEXTMHD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.9

logP 5.6363

PSA 115.99

MR 117.111

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.16804

PM7_Total_Energy_ev -6043.93474

PM7_Electronic_Energy_ev -45410.3709

PM7_Dipole_Debye 7.19844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.26

PM7_LUMO_Energy_ev -1.242

PM7_COSMO_Area_square_ang 457.67

PM7_COSMO_Volue_cubic_ang 528.67

PM7_Electron_Affinity_ev 1.242

PM7_Ionization_Energy_ev 9.26

PM7_Energy_Gap_ev 8.018

PM7_Global_Hardness_ev 4.009

PM7_Global_Softness_ev 0.24943876278373658

PM7_Chemical_Potential_ev -5.251

PM7_Electronigativity_ev 5.251

PM7_Back_Donation_Energy_ev -1.00225

PM7_Electrophilicity_ev 3.438887627837366

OPENEYE_Name ~{N}-methyl-~{N}-[4-methyl-5-(2,2,2-trifluoroethylsulfamoyl)thiazol-2-yl]-2-(4-phenylphenyl)acetamide

SMILES c1ccc(cc1)c2ccc(cc2)CC(=O)N(c3nc(c(s3)S(=O)(=O)NCC(F)(F)F)C)C

Canonical_SMILES O=C(N(c1nc(c(s1)S(=O)(=O)NCC(F)(F)F)C)C)Cc1ccc(cc1)c1ccccc1

InChI 1/C21H20F3N3O3S2/c1-14-19(32(29,30)25-13-21(22,23)24)31-20(26-14)27(2)18(28)12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-11,25H,12-13H2,1-2H3

InChI_3D 1S/C21H20F3N3O3S2/c1-14-19(32(29,30)25-13-21(22,23)24)31-20(26-14)27(2)18(28)12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-11,25H,12-13H2,1-2H3

AuxInfo 1/0/N:17,18,1,2,3,4,5,8,9,6,7,19,20,13,12,10,11,16,14,15,21,28,29,30,23,22,24,25,26,27,31,32/E:(4,5)(6,7)(8,9)(10,11)(22,23,24)(29,30)/CRV:32.6/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFSSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;d13;;;s13;;s12s16;;s20;s13d15;s20;s15s16s18;d16;;;s21;s21;s21;s14s15;s14s23d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;/rC:1.538,-6.2759,0;.7938,-5.6079,0;2.4904,-5.9709,0;1.0041,-4.625,0;2.7007,-4.9879,0;1.4236,-2.6641,0;3.1202,-3.0271,0;1.6339,-1.6812,0;3.3305,-2.0442,0;1.9586,-4.31,0;2.1678,-3.3321,0;2.5884,-1.3662,0;;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;-.5889,-.8082,0;2.4738,2.2375,0;2.7976,-.3883,0;-2.4171,2.5473,0;-2.6254,3.5253,0;1.0014,0,0;-2.2089,1.5692,0;2.2646,1.2597,0;3.9583,.8973,0;-1.5663,.3094,0;-.949,2.2117,0;-3.6035,3.317,0;-1.6474,3.7336,0;-2.8337,4.5034,0;.5007,1.5426,0;-1.2577,1.2606,0;1.4334,-6.7648,0;.3183,-5.7625,0;2.861,-6.3065,0;.632,-4.291,0;3.1769,-4.8355,0;.9481,-2.8187,0;3.4908,-3.3627,0;1.2618,-1.3472,0;3.8067,-1.8917,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;1.9848,2.3421,0;2.9627,2.1329,0;2.5784,2.7265,0;2.3087,-.2837,0;3.2865,-.4929,0;-1.9281,2.6514,0;-2.9062,2.4431,0;-2.5803,1.2345,0;

Duplicates CHEMBL5197099

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197099.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197099.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197099.sdf

Formula	C₂₁H₂₀F₃N₃O₃S₂
MW	483.53
InChIKey	KNKNARMEEXTMHD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.9
logP	5.6363
PSA	115.99
MR	117.111
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.16804
PM7_Total_Energy_ev	-6043.93474
PM7_Electronic_Energy_ev	-45410.3709
PM7_Dipole_Debye	7.19844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.26
PM7_LUMO_Energy_ev	-1.242
PM7_COSMO_Area_square_ang	457.67
PM7_COSMO_Volue_cubic_ang	528.67
PM7_Electron_Affinity_ev	1.242
PM7_Ionization_Energy_ev	9.26
PM7_Energy_Gap_ev	8.018
PM7_Global_Hardness_ev	4.009
PM7_Global_Softness_ev	0.24943876278373658
PM7_Chemical_Potential_ev	-5.251
PM7_Electronigativity_ev	5.251
PM7_Back_Donation_Energy_ev	-1.00225
PM7_Electrophilicity_ev	3.438887627837366
OPENEYE_Name	~{N}-methyl-~{N}-[4-methyl-5-(2,2,2-trifluoroethylsulfamoyl)thiazol-2-yl]-2-(4-phenylphenyl)acetamide
SMILES	c1ccc(cc1)c2ccc(cc2)CC(=O)N(c3nc(c(s3)S(=O)(=O)NCC(F)(F)F)C)C
Canonical_SMILES	O=C(N(c1nc(c(s1)S(=O)(=O)NCC(F)(F)F)C)C)Cc1ccc(cc1)c1ccccc1
InChI	1/C21H20F3N3O3S2/c1-14-19(32(29,30)25-13-21(22,23)24)31-20(26-14)27(2)18(28)12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-11,25H,12-13H2,1-2H3
InChI_3D	1S/C21H20F3N3O3S2/c1-14-19(32(29,30)25-13-21(22,23)24)31-20(26-14)27(2)18(28)12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-11,25H,12-13H2,1-2H3
AuxInfo	1/0/N:17,18,1,2,3,4,5,8,9,6,7,19,20,13,12,10,11,16,14,15,21,28,29,30,23,22,24,25,26,27,31,32/E:(4,5)(6,7)(8,9)(10,11)(22,23,24)(29,30)/CRV:32.6/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFSSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;d13;;;s13;;s12s16;;s20;s13d15;s20;s15s16s18;d16;;;s21;s21;s21;s14s15;s14s23d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;/rC:1.538,-6.2759,0;.7938,-5.6079,0;2.4904,-5.9709,0;1.0041,-4.625,0;2.7007,-4.9879,0;1.4236,-2.6641,0;3.1202,-3.0271,0;1.6339,-1.6812,0;3.3305,-2.0442,0;1.9586,-4.31,0;2.1678,-3.3321,0;2.5884,-1.3662,0;;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;-.5889,-.8082,0;2.4738,2.2375,0;2.7976,-.3883,0;-2.4171,2.5473,0;-2.6254,3.5253,0;1.0014,0,0;-2.2089,1.5692,0;2.2646,1.2597,0;3.9583,.8973,0;-1.5663,.3094,0;-.949,2.2117,0;-3.6035,3.317,0;-1.6474,3.7336,0;-2.8337,4.5034,0;.5007,1.5426,0;-1.2577,1.2606,0;1.4334,-6.7648,0;.3183,-5.7625,0;2.861,-6.3065,0;.632,-4.291,0;3.1769,-4.8355,0;.9481,-2.8187,0;3.4908,-3.3627,0;1.2618,-1.3472,0;3.8067,-1.8917,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;1.9848,2.3421,0;2.9627,2.1329,0;2.5784,2.7265,0;2.3087,-.2837,0;3.2865,-.4929,0;-1.9281,2.6514,0;-2.9062,2.4431,0;-2.5803,1.2345,0;
Duplicates	CHEMBL5197099
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197099.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197099.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197099.sdf