CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104569_s0 (4750)

Formula C₁₁H₉F₃N₂O₄

MW 290.2

InChIKey WRSWCMNXSZTAEU-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 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 1.0625

PSA 80.15

MR 62.2252

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.21608

PM7_Total_Energy_ev -4421.63285

PM7_Electronic_Energy_ev -25241.01305

PM7_Dipole_Debye 3.57378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.548

PM7_LUMO_Energy_ev -1.231

PM7_COSMO_Area_square_ang 273.8

PM7_COSMO_Volue_cubic_ang 290.3

PM7_Electron_Affinity_ev 1.231

PM7_Ionization_Energy_ev 9.548

PM7_Energy_Gap_ev 8.317

PM7_Global_Hardness_ev 4.1585

PM7_Global_Softness_ev 0.24047132379463748

PM7_Chemical_Potential_ev -5.3895

PM7_Electronigativity_ev 5.3895

PM7_Back_Donation_Energy_ev -1.039625

PM7_Electrophilicity_ev 3.4924504328483827

OPENEYE_Name (4~{R})-2-[3-(trifluoromethoxy)phenyl]-4,5-dihydrooxazole-4-carbohydroxamic acid

SMILES c1cc(cc(c1)OC(F)(F)F)C2=NC(CO2)C(=O)NO

Canonical_SMILES ONC(=O)[C@H]1COC(=N1)c1cccc(c1)OC(F)(F)F

InChI 1/C11H9F3N2O4/c12-11(13,14)20-7-3-1-2-6(4-7)10-15-8(5-19-10)9(17)16-18/h1-4,8,18H,5H2,(H,16,17)/f/h16H

InChI_3D 1S/C11H9F3N2O4/c12-11(13,14)20-7-3-1-2-6(4-7)10-15-8(5-19-10)9(17)16-18/h1-4,8,18H,5H2,(H,16,17)/t8-/m1/s1

AuxInfo 1/1/N:1,2,3,4,9,5,6,10,8,7,11,18,19,20,12,13,14,16,15,17/E:(12,13,14)/F:m/E:m/rA:29cCCCCCCCCCCCNNOOOOFFFHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;s8s9;;d7s10;s8;d8;s7s9;s13;s6s11;s11;s11;s11;s1;s2;s3;s4;s9;s9;s10;s13;s16;/rC:3.4253,2.5492,0;2.4752,2.2373,0;4.1724,1.8766,0;3.0117,.5871,0;2.2646,1.2597,0;3.9694,.8922,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;6.2211,.0305,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;5.27,-.2786,0;5.9119,.9816,0;6.5302,-.9205,0;7.1721,.3397,0;3.5285,3.0384,0;2.1036,2.5718,0;4.6475,2.0326,0;2.9063,.0984,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;1.4216,-1.1086,0;1.5771,-2.6005,0;

Duplicates CHEMBL104569_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104569_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104569_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104569_s0.sdf

Formula	C₁₁H₉F₃N₂O₄
MW	290.2
InChIKey	WRSWCMNXSZTAEU-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	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	1.0625
PSA	80.15
MR	62.2252
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.21608
PM7_Total_Energy_ev	-4421.63285
PM7_Electronic_Energy_ev	-25241.01305
PM7_Dipole_Debye	3.57378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.548
PM7_LUMO_Energy_ev	-1.231
PM7_COSMO_Area_square_ang	273.8
PM7_COSMO_Volue_cubic_ang	290.3
PM7_Electron_Affinity_ev	1.231
PM7_Ionization_Energy_ev	9.548
PM7_Energy_Gap_ev	8.317
PM7_Global_Hardness_ev	4.1585
PM7_Global_Softness_ev	0.24047132379463748
PM7_Chemical_Potential_ev	-5.3895
PM7_Electronigativity_ev	5.3895
PM7_Back_Donation_Energy_ev	-1.039625
PM7_Electrophilicity_ev	3.4924504328483827
OPENEYE_Name	(4~{R})-2-[3-(trifluoromethoxy)phenyl]-4,5-dihydrooxazole-4-carbohydroxamic acid
SMILES	c1cc(cc(c1)OC(F)(F)F)C2=NC(CO2)C(=O)NO
Canonical_SMILES	ONC(=O)[C@H]1COC(=N1)c1cccc(c1)OC(F)(F)F
InChI	1/C11H9F3N2O4/c12-11(13,14)20-7-3-1-2-6(4-7)10-15-8(5-19-10)9(17)16-18/h1-4,8,18H,5H2,(H,16,17)/f/h16H
InChI_3D	1S/C11H9F3N2O4/c12-11(13,14)20-7-3-1-2-6(4-7)10-15-8(5-19-10)9(17)16-18/h1-4,8,18H,5H2,(H,16,17)/t8-/m1/s1
AuxInfo	1/1/N:1,2,3,4,9,5,6,10,8,7,11,18,19,20,12,13,14,16,15,17/E:(12,13,14)/F:m/E:m/rA:29cCCCCCCCCCCCNNOOOOFFFHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;s8s9;;d7s10;s8;d8;s7s9;s13;s6s11;s11;s11;s11;s1;s2;s3;s4;s9;s9;s10;s13;s16;/rC:3.4253,2.5492,0;2.4752,2.2373,0;4.1724,1.8766,0;3.0117,.5871,0;2.2646,1.2597,0;3.9694,.8922,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;6.2211,.0305,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;5.27,-.2786,0;5.9119,.9816,0;6.5302,-.9205,0;7.1721,.3397,0;3.5285,3.0384,0;2.1036,2.5718,0;4.6475,2.0326,0;2.9063,.0984,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;1.4216,-1.1086,0;1.5771,-2.6005,0;
Duplicates	CHEMBL104569_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104569_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104569_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104569_s0.sdf