CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106945_s0 (7374)

Formula C₁₄H₁₃F₃N₂O₄

MW 330.27

InChIKey IRJRUPACTDBKDZ-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 4

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 1.85

logP 1.7475

PSA 80.15

MR 76.1762

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.8322

PM7_Total_Energy_ev -4843.51219

PM7_Electronic_Energy_ev -30304.23973

PM7_Dipole_Debye 5.91593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.533

PM7_LUMO_Energy_ev -1.101

PM7_COSMO_Area_square_ang 326.48

PM7_COSMO_Volue_cubic_ang 353.7

PM7_Electron_Affinity_ev 1.101

PM7_Ionization_Energy_ev 9.533

PM7_Energy_Gap_ev 8.432

PM7_Global_Hardness_ev 4.216

PM7_Global_Softness_ev 0.23719165085388993

PM7_Chemical_Potential_ev -5.317

PM7_Electronigativity_ev 5.317

PM7_Back_Donation_Energy_ev -1.054

PM7_Electrophilicity_ev 3.352761978178368

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

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

Canonical_SMILES C=CCOc1ccc(cc1C(F)(F)F)C1=N[C@H](CO1)C(=O)NO

InChI 1/C14H13F3N2O4/c1-2-5-22-11-4-3-8(6-9(11)14(15,16)17)13-18-10(7-23-13)12(20)19-21/h2-4,6,10,21H,1,5,7H2,(H,19,20)/f/h19H

InChI_3D 1S/C14H13F3N2O4/c1-2-5-22-11-4-3-8(6-9(11)14(15,16)17)13-18-10(7-23-13)12(20)19-21/h2-4,6,10,21H,1,5,7H2,(H,19,20)/t10-/m1/s1

AuxInfo 1/1/N:8,9,1,2,13,3,11,4,5,12,6,10,7,14,21,22,23,15,16,17,19,20,18/E:(15,16,17)/F:m/E:m/rA:36cCCCCCCCCCCCCCCNNOOOOFFFHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;d8;;;s10s11;s9;s5;d7s12;s10;d10;s7s11;s16;s6s13;s14;s14;s14;s1;s2;s3;s8;s8;s9;s11;s11;s12;s13;s13;s16;s19;/rC:2.4709,2.2382,0;3.4274,2.5475,0;3.0049,.5874,0;2.2646,1.2597,0;3.9613,.8967,0;4.1774,1.8784,0;1.3131,.9519,0;6.4987,4.4496,0;5.5473,4.1419,0;.1036,-.9946,0;-.3065,.9519,0;;5.3381,3.164,0;4.7016,.2244,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;5.1289,2.1861,0;5.3739,.9647,0;4.0293,-.5159,0;5.4419,-.4479,0;2.0993,2.5727,0;3.5305,3.0368,0;2.8996,.0986,0;6.6033,4.9385,0;6.8699,4.1146,0;5.1762,4.4769,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;5.827,3.0594,0;4.8491,3.2686,0;1.4216,-1.1086,0;1.5771,-2.6005,0;

Duplicates CHEMBL106945_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106945_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106945_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106945_s0.sdf

Formula	C₁₄H₁₃F₃N₂O₄
MW	330.27
InChIKey	IRJRUPACTDBKDZ-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	4
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	1.85
logP	1.7475
PSA	80.15
MR	76.1762
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.8322
PM7_Total_Energy_ev	-4843.51219
PM7_Electronic_Energy_ev	-30304.23973
PM7_Dipole_Debye	5.91593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.533
PM7_LUMO_Energy_ev	-1.101
PM7_COSMO_Area_square_ang	326.48
PM7_COSMO_Volue_cubic_ang	353.7
PM7_Electron_Affinity_ev	1.101
PM7_Ionization_Energy_ev	9.533
PM7_Energy_Gap_ev	8.432
PM7_Global_Hardness_ev	4.216
PM7_Global_Softness_ev	0.23719165085388993
PM7_Chemical_Potential_ev	-5.317
PM7_Electronigativity_ev	5.317
PM7_Back_Donation_Energy_ev	-1.054
PM7_Electrophilicity_ev	3.352761978178368
OPENEYE_Name	(4~{R})-2-[4-allyloxy-3-(trifluoromethyl)phenyl]-4,5-dihydrooxazole-4-carbohydroxamic acid
SMILES	c1cc(c(cc1C2=NC(CO2)C(=O)NO)C(F)(F)F)OCC=C
Canonical_SMILES	C=CCOc1ccc(cc1C(F)(F)F)C1=N[C@H](CO1)C(=O)NO
InChI	1/C14H13F3N2O4/c1-2-5-22-11-4-3-8(6-9(11)14(15,16)17)13-18-10(7-23-13)12(20)19-21/h2-4,6,10,21H,1,5,7H2,(H,19,20)/f/h19H
InChI_3D	1S/C14H13F3N2O4/c1-2-5-22-11-4-3-8(6-9(11)14(15,16)17)13-18-10(7-23-13)12(20)19-21/h2-4,6,10,21H,1,5,7H2,(H,19,20)/t10-/m1/s1
AuxInfo	1/1/N:8,9,1,2,13,3,11,4,5,12,6,10,7,14,21,22,23,15,16,17,19,20,18/E:(15,16,17)/F:m/E:m/rA:36cCCCCCCCCCCCCCCNNOOOOFFFHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;d8;;;s10s11;s9;s5;d7s12;s10;d10;s7s11;s16;s6s13;s14;s14;s14;s1;s2;s3;s8;s8;s9;s11;s11;s12;s13;s13;s16;s19;/rC:2.4709,2.2382,0;3.4274,2.5475,0;3.0049,.5874,0;2.2646,1.2597,0;3.9613,.8967,0;4.1774,1.8784,0;1.3131,.9519,0;6.4987,4.4496,0;5.5473,4.1419,0;.1036,-.9946,0;-.3065,.9519,0;;5.3381,3.164,0;4.7016,.2244,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;5.1289,2.1861,0;5.3739,.9647,0;4.0293,-.5159,0;5.4419,-.4479,0;2.0993,2.5727,0;3.5305,3.0368,0;2.8996,.0986,0;6.6033,4.9385,0;6.8699,4.1146,0;5.1762,4.4769,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;5.827,3.0594,0;4.8491,3.2686,0;1.4216,-1.1086,0;1.5771,-2.6005,0;
Duplicates	CHEMBL106945_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106945_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106945_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106945_s0.sdf