CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106912_s0 (7335)

Formula C₁₁H₉F₃N₂O₃

MW 274.2

InChIKey NLKGBGVVHXDOEN-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

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 1.28

logP 1.1827

PSA 70.92

MR 60.5442

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.60132

PM7_Total_Energy_ev -4126.51083

PM7_Electronic_Energy_ev -22771.12882

PM7_Dipole_Debye 3.99782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.597

PM7_LUMO_Energy_ev -1.386

PM7_COSMO_Area_square_ang 265.16

PM7_COSMO_Volue_cubic_ang 279.56

PM7_Electron_Affinity_ev 1.386

PM7_Ionization_Energy_ev 9.597

PM7_Energy_Gap_ev 8.211

PM7_Global_Hardness_ev 4.1055

PM7_Global_Softness_ev 0.24357569114602362

PM7_Chemical_Potential_ev -5.4915

PM7_Electronigativity_ev 5.4915

PM7_Back_Donation_Energy_ev -1.026375

PM7_Electrophilicity_ev 3.6727039641943735

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

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

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

InChI 1/C11H9F3N2O3/c12-11(13,14)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/C11H9F3N2O3/c12-11(13,14)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:1,2,3,4,9,5,6,10,8,7,11,17,18,19,12,13,14,16,15/E:(12,13,14)/F:m/E:m/rA:28cCCCCCCCCCCCNNOOOFFFHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;s8s9;s6;d7s10;s8;d8;s7s9;s13;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;;4.7126,.2232,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;5.3817,.9664,0;4.0436,-.5201,0;5.4558,-.4459,0;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 CHEMBL106912_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106912_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106912_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106912_s0.sdf

Formula	C₁₁H₉F₃N₂O₃
MW	274.2
InChIKey	NLKGBGVVHXDOEN-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
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	1.28
logP	1.1827
PSA	70.92
MR	60.5442
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.60132
PM7_Total_Energy_ev	-4126.51083
PM7_Electronic_Energy_ev	-22771.12882
PM7_Dipole_Debye	3.99782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.597
PM7_LUMO_Energy_ev	-1.386
PM7_COSMO_Area_square_ang	265.16
PM7_COSMO_Volue_cubic_ang	279.56
PM7_Electron_Affinity_ev	1.386
PM7_Ionization_Energy_ev	9.597
PM7_Energy_Gap_ev	8.211
PM7_Global_Hardness_ev	4.1055
PM7_Global_Softness_ev	0.24357569114602362
PM7_Chemical_Potential_ev	-5.4915
PM7_Electronigativity_ev	5.4915
PM7_Back_Donation_Energy_ev	-1.026375
PM7_Electrophilicity_ev	3.6727039641943735
OPENEYE_Name	(4~{R})-2-[3-(trifluoromethyl)phenyl]-4,5-dihydrooxazole-4-carbohydroxamic acid
SMILES	c1cc(cc(c1)C(F)(F)F)C2=NC(CO2)C(=O)NO
Canonical_SMILES	ONC(=O)[C@H]1COC(=N1)c1cccc(c1)C(F)(F)F
InChI	1/C11H9F3N2O3/c12-11(13,14)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/C11H9F3N2O3/c12-11(13,14)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:1,2,3,4,9,5,6,10,8,7,11,17,18,19,12,13,14,16,15/E:(12,13,14)/F:m/E:m/rA:28cCCCCCCCCCCCNNOOOFFFHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;s8s9;s6;d7s10;s8;d8;s7s9;s13;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;;4.7126,.2232,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;5.3817,.9664,0;4.0436,-.5201,0;5.4558,-.4459,0;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	CHEMBL106912_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106912_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106912_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106912_s0.sdf