CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106535_s0 (6901)

Formula C₁₁H₉F₃N₂O₃

MW 274.2

InChIKey RGIHLNUBYSKVFT-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 -194.19086

PM7_Total_Energy_ev -4126.49811

PM7_Electronic_Energy_ev -22432.13632

PM7_Dipole_Debye 1.99265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.654

PM7_LUMO_Energy_ev -1.584

PM7_COSMO_Area_square_ang 264.92

PM7_COSMO_Volue_cubic_ang 278.86

PM7_Electron_Affinity_ev 1.584

PM7_Ionization_Energy_ev 9.654

PM7_Energy_Gap_ev 8.07

PM7_Global_Hardness_ev 4.035

PM7_Global_Softness_ev 0.24783147459727387

PM7_Chemical_Potential_ev -5.619

PM7_Electronigativity_ev 5.619

PM7_Back_Donation_Energy_ev -1.00875

PM7_Electrophilicity_ev 3.9124115241635686

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

SMILES c1cc(ccc1C2=NC(CO2)C(=O)NO)C(F)(F)F

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

InChI 1/C11H9F3N2O3/c12-11(13,14)7-3-1-6(2-4-7)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)7-3-1-6(2-4-7)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:(1,2)(3,4)(12,13,14)/F:m/E:m/rA:28cCCCCCCCCCCCNNOOOFFFHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8s9;s6;d7s10;s8;d8;s7s9;s13;s11;s11;s11;s1;s2;s3;s4;s9;s9;s10;s13;s16;/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;;5.1289,2.1861,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;4.8211,3.1376,0;5.4366,1.2347,0;6.0803,2.4939,0;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 CHEMBL106535_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106535_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106535_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106535_s0.sdf

Formula	C₁₁H₉F₃N₂O₃
MW	274.2
InChIKey	RGIHLNUBYSKVFT-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	-194.19086
PM7_Total_Energy_ev	-4126.49811
PM7_Electronic_Energy_ev	-22432.13632
PM7_Dipole_Debye	1.99265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.654
PM7_LUMO_Energy_ev	-1.584
PM7_COSMO_Area_square_ang	264.92
PM7_COSMO_Volue_cubic_ang	278.86
PM7_Electron_Affinity_ev	1.584
PM7_Ionization_Energy_ev	9.654
PM7_Energy_Gap_ev	8.07
PM7_Global_Hardness_ev	4.035
PM7_Global_Softness_ev	0.24783147459727387
PM7_Chemical_Potential_ev	-5.619
PM7_Electronigativity_ev	5.619
PM7_Back_Donation_Energy_ev	-1.00875
PM7_Electrophilicity_ev	3.9124115241635686
OPENEYE_Name	(4~{R})-2-[4-(trifluoromethyl)phenyl]-4,5-dihydrooxazole-4-carbohydroxamic acid
SMILES	c1cc(ccc1C2=NC(CO2)C(=O)NO)C(F)(F)F
Canonical_SMILES	ONC(=O)[C@H]1COC(=N1)c1ccc(cc1)C(F)(F)F
InChI	1/C11H9F3N2O3/c12-11(13,14)7-3-1-6(2-4-7)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)7-3-1-6(2-4-7)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:(1,2)(3,4)(12,13,14)/F:m/E:m/rA:28cCCCCCCCCCCCNNOOOFFFHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8s9;s6;d7s10;s8;d8;s7s9;s13;s11;s11;s11;s1;s2;s3;s4;s9;s9;s10;s13;s16;/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;;5.1289,2.1861,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;4.8211,3.1376,0;5.4366,1.2347,0;6.0803,2.4939,0;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	CHEMBL106535_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106535_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106535_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106535_s0.sdf