CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107127_s0 (7576)

Formula C₁₁H₉F₃N₂O₃S

MW 306.26

InChIKey WQJKYWNZCZVLKE-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 1.7791

PSA 96.22

MR 68.7312

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.96589

PM7_Total_Energy_ev -4303.28569

PM7_Electronic_Energy_ev -24016.52083

PM7_Dipole_Debye 2.34123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.496

PM7_LUMO_Energy_ev -1.275

PM7_COSMO_Area_square_ang 285.26

PM7_COSMO_Volue_cubic_ang 305.96

PM7_Electron_Affinity_ev 1.275

PM7_Ionization_Energy_ev 9.496

PM7_Energy_Gap_ev 8.221

PM7_Global_Hardness_ev 4.1105

PM7_Global_Softness_ev 0.24327940639824838

PM7_Chemical_Potential_ev -5.3855

PM7_Electronigativity_ev 5.3855

PM7_Back_Donation_Energy_ev -1.027625

PM7_Electrophilicity_ev 3.527990542513076

OPENEYE_Name (4~{S})-2-[4-(trifluoromethoxy)phenyl]-4,5-dihydrothiazole-4-carbohydroxamic acid

SMILES c1cc(ccc1C2=NC(CS2)C(=O)NO)OC(F)(F)F

Canonical_SMILES ONC(=O)[C@H]1CSC(=N1)c1ccc(cc1)OC(F)(F)F

InChI 1/C11H9F3N2O3S/c12-11(13,14)19-7-3-1-6(2-4-7)10-15-8(5-20-10)9(17)16-18/h1-4,8,18H,5H2,(H,16,17)/f/h16H

InChI_3D 1S/C11H9F3N2O3S/c12-11(13,14)19-7-3-1-6(2-4-7)10-15-8(5-20-10)9(17)16-18/h1-4,8,18H,5H2,(H,16,17)/t8-/m1/s1

AuxInfo 1/1/N:1,2,3,4,9,5,6,10,8,7,11,17,18,19,12,13,14,15,16,20/E:(1,2)(3,4)(12,13,14)/F:m/E:m/rA:29cCCCCCCCCCCCNNOOOFFFSHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8s9;;d7s10;s8;d8;s13;s6s11;s11;s11;s11;s7s9;s1;s2;s3;s4;s9;s9;s10;s13;s15;/rC:2.4709,2.2382,0;3.0049,.5874,0;3.4274,2.5475,0;3.9613,.8967,0;2.2646,1.2597,0;4.1774,1.8784,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;6.0517,3.3948,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;1.1205,-2.3968,0;5.8425,2.4169,0;5.0738,3.604,0;7.0295,3.1856,0;6.2609,4.3727,0;.5007,1.5426,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;1.4216,-1.1086,0;1.5771,-2.6005,0;

Duplicates CHEMBL107127_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107127_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107127_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107127_s0.sdf

Formula	C₁₁H₉F₃N₂O₃S
MW	306.26
InChIKey	WQJKYWNZCZVLKE-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	1.7791
PSA	96.22
MR	68.7312
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.96589
PM7_Total_Energy_ev	-4303.28569
PM7_Electronic_Energy_ev	-24016.52083
PM7_Dipole_Debye	2.34123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.496
PM7_LUMO_Energy_ev	-1.275
PM7_COSMO_Area_square_ang	285.26
PM7_COSMO_Volue_cubic_ang	305.96
PM7_Electron_Affinity_ev	1.275
PM7_Ionization_Energy_ev	9.496
PM7_Energy_Gap_ev	8.221
PM7_Global_Hardness_ev	4.1105
PM7_Global_Softness_ev	0.24327940639824838
PM7_Chemical_Potential_ev	-5.3855
PM7_Electronigativity_ev	5.3855
PM7_Back_Donation_Energy_ev	-1.027625
PM7_Electrophilicity_ev	3.527990542513076
OPENEYE_Name	(4~{S})-2-[4-(trifluoromethoxy)phenyl]-4,5-dihydrothiazole-4-carbohydroxamic acid
SMILES	c1cc(ccc1C2=NC(CS2)C(=O)NO)OC(F)(F)F
Canonical_SMILES	ONC(=O)[C@H]1CSC(=N1)c1ccc(cc1)OC(F)(F)F
InChI	1/C11H9F3N2O3S/c12-11(13,14)19-7-3-1-6(2-4-7)10-15-8(5-20-10)9(17)16-18/h1-4,8,18H,5H2,(H,16,17)/f/h16H
InChI_3D	1S/C11H9F3N2O3S/c12-11(13,14)19-7-3-1-6(2-4-7)10-15-8(5-20-10)9(17)16-18/h1-4,8,18H,5H2,(H,16,17)/t8-/m1/s1
AuxInfo	1/1/N:1,2,3,4,9,5,6,10,8,7,11,17,18,19,12,13,14,15,16,20/E:(1,2)(3,4)(12,13,14)/F:m/E:m/rA:29cCCCCCCCCCCCNNOOOFFFSHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8s9;;d7s10;s8;d8;s13;s6s11;s11;s11;s11;s7s9;s1;s2;s3;s4;s9;s9;s10;s13;s15;/rC:2.4709,2.2382,0;3.0049,.5874,0;3.4274,2.5475,0;3.9613,.8967,0;2.2646,1.2597,0;4.1774,1.8784,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;6.0517,3.3948,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;1.1205,-2.3968,0;5.8425,2.4169,0;5.0738,3.604,0;7.0295,3.1856,0;6.2609,4.3727,0;.5007,1.5426,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;1.4216,-1.1086,0;1.5771,-2.6005,0;
Duplicates	CHEMBL107127_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107127_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107127_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107127_s0.sdf