CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105024_s0 (5228)

Formula C₁₄H₁₃F₃N₂O₅

MW 346.27

InChIKey FYUILIYKLULJCT-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 1.6273

PSA 89.38

MR 77.8572

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.3399

PM7_Total_Energy_ev -5138.58205

PM7_Electronic_Energy_ev -33013.16463

PM7_Dipole_Debye 5.61203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.499

PM7_LUMO_Energy_ev -1.051

PM7_COSMO_Area_square_ang 333.64

PM7_COSMO_Volue_cubic_ang 362.19

PM7_Electron_Affinity_ev 1.051

PM7_Ionization_Energy_ev 9.499

PM7_Energy_Gap_ev 8.448

PM7_Global_Hardness_ev 4.224

PM7_Global_Softness_ev 0.23674242424242425

PM7_Chemical_Potential_ev -5.275

PM7_Electronigativity_ev 5.275

PM7_Back_Donation_Energy_ev -1.056

PM7_Electrophilicity_ev 3.293752959280303

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

SMILES c1cc(c(cc1C2=NC(CO2)C(=O)NO)OC(F)(F)F)OCC=C

Canonical_SMILES C=CCOc1ccc(cc1OC(F)(F)F)C1=N[C@H](CO1)C(=O)NO

InChI 1/C14H13F3N2O5/c1-2-5-22-10-4-3-8(6-11(10)24-14(15,16)17)13-18-9(7-23-13)12(20)19-21/h2-4,6,9,21H,1,5,7H2,(H,19,20)/f/h19H

InChI_3D 1S/C14H13F3N2O5/c1-2-5-22-10-4-3-8(6-11(10)24-14(15,16)17)13-18-9(7-23-13)12(20)19-21/h2-4,6,9,21H,1,5,7H2,(H,19,20)/t9-/m1/s1

AuxInfo 1/1/N:8,9,1,2,13,3,11,4,12,5,6,10,7,14,22,23,24,15,16,17,19,20,18,21/E:(15,16,17)/F:m/E:m/rA:37cCCCCCCCCCCCCCCNNOOOOOFFFHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;d8;;;s10s11;s9;;d7s12;s10;d10;s7s11;s16;s5s13;s6s14;s14;s14;s14;s1;s2;s3;s8;s8;s9;s11;s11;s12;s13;s13;s16;s19;/rC:2.4752,2.2373,0;3.4253,2.5492,0;3.0117,.5871,0;2.2646,1.2597,0;4.1724,1.8766,0;3.9694,.8922,0;1.3131,.9519,0;6.4825,4.4581,0;5.5324,4.1461,0;.1036,-.9946,0;-.3065,.9519,0;;5.3274,3.1674,0;5.0622,-1.2568,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;5.1225,2.1886,0;5.27,-.2786,0;4.0841,-1.049,0;6.0404,-1.4646,0;4.8545,-2.2349,0;2.1036,2.5718,0;3.5285,3.0384,0;2.9063,.0984,0;6.5849,4.9475,0;6.8551,4.1247,0;5.1598,4.4796,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;5.8168,3.0649,0;4.8381,3.2698,0;1.4216,-1.1086,0;1.5771,-2.6005,0;

Duplicates CHEMBL105024_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105024_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105024_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105024_s0.sdf

Formula	C₁₄H₁₃F₃N₂O₅
MW	346.27
InChIKey	FYUILIYKLULJCT-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	1.6273
PSA	89.38
MR	77.8572
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.3399
PM7_Total_Energy_ev	-5138.58205
PM7_Electronic_Energy_ev	-33013.16463
PM7_Dipole_Debye	5.61203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.499
PM7_LUMO_Energy_ev	-1.051
PM7_COSMO_Area_square_ang	333.64
PM7_COSMO_Volue_cubic_ang	362.19
PM7_Electron_Affinity_ev	1.051
PM7_Ionization_Energy_ev	9.499
PM7_Energy_Gap_ev	8.448
PM7_Global_Hardness_ev	4.224
PM7_Global_Softness_ev	0.23674242424242425
PM7_Chemical_Potential_ev	-5.275
PM7_Electronigativity_ev	5.275
PM7_Back_Donation_Energy_ev	-1.056
PM7_Electrophilicity_ev	3.293752959280303
OPENEYE_Name	(4~{R})-2-[4-allyloxy-3-(trifluoromethoxy)phenyl]-4,5-dihydrooxazole-4-carbohydroxamic acid
SMILES	c1cc(c(cc1C2=NC(CO2)C(=O)NO)OC(F)(F)F)OCC=C
Canonical_SMILES	C=CCOc1ccc(cc1OC(F)(F)F)C1=N[C@H](CO1)C(=O)NO
InChI	1/C14H13F3N2O5/c1-2-5-22-10-4-3-8(6-11(10)24-14(15,16)17)13-18-9(7-23-13)12(20)19-21/h2-4,6,9,21H,1,5,7H2,(H,19,20)/f/h19H
InChI_3D	1S/C14H13F3N2O5/c1-2-5-22-10-4-3-8(6-11(10)24-14(15,16)17)13-18-9(7-23-13)12(20)19-21/h2-4,6,9,21H,1,5,7H2,(H,19,20)/t9-/m1/s1
AuxInfo	1/1/N:8,9,1,2,13,3,11,4,12,5,6,10,7,14,22,23,24,15,16,17,19,20,18,21/E:(15,16,17)/F:m/E:m/rA:37cCCCCCCCCCCCCCCNNOOOOOFFFHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;d8;;;s10s11;s9;;d7s12;s10;d10;s7s11;s16;s5s13;s6s14;s14;s14;s14;s1;s2;s3;s8;s8;s9;s11;s11;s12;s13;s13;s16;s19;/rC:2.4752,2.2373,0;3.4253,2.5492,0;3.0117,.5871,0;2.2646,1.2597,0;4.1724,1.8766,0;3.9694,.8922,0;1.3131,.9519,0;6.4825,4.4581,0;5.5324,4.1461,0;.1036,-.9946,0;-.3065,.9519,0;;5.3274,3.1674,0;5.0622,-1.2568,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;5.1225,2.1886,0;5.27,-.2786,0;4.0841,-1.049,0;6.0404,-1.4646,0;4.8545,-2.2349,0;2.1036,2.5718,0;3.5285,3.0384,0;2.9063,.0984,0;6.5849,4.9475,0;6.8551,4.1247,0;5.1598,4.4796,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;5.8168,3.0649,0;4.8381,3.2698,0;1.4216,-1.1086,0;1.5771,-2.6005,0;
Duplicates	CHEMBL105024_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105024_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105024_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105024_s0.sdf