CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104329_s0 (4491)

Formula C₁₆H₁₇F₃N₂O₅

MW 374.32

InChIKey VEAKPPDNNMFFNJ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 3

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 2.78

logP 2.4075

PSA 89.38

MR 87.4712

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.50957

PM7_Total_Energy_ev -5438.88951

PM7_Electronic_Energy_ev -37081.27861

PM7_Dipole_Debye 6.3715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.462

PM7_LUMO_Energy_ev -0.956

PM7_COSMO_Area_square_ang 369.01

PM7_COSMO_Volue_cubic_ang 407.65

PM7_Electron_Affinity_ev 0.956

PM7_Ionization_Energy_ev 9.462

PM7_Energy_Gap_ev 8.506

PM7_Global_Hardness_ev 4.253

PM7_Global_Softness_ev 0.2351281448389372

PM7_Chemical_Potential_ev -5.209

PM7_Electronigativity_ev 5.209

PM7_Back_Donation_Energy_ev -1.06325

PM7_Electrophilicity_ev 3.1899460380907594

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

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

Canonical_SMILES ONC(=O)[C@H]1COC(=N1)c1ccc(c(c1)OC(F)(F)F)OCC=C(C)C

InChI 1/C16H17F3N2O5/c1-9(2)5-6-24-12-4-3-10(7-13(12)26-16(17,18)19)15-20-11(8-25-15)14(22)21-23/h3-5,7,11,23H,6,8H2,1-2H3,(H,21,22)/f/h21H

InChI_3D 1S/C16H17F3N2O5/c1-9(2)5-6-24-12-4-3-10(7-13(12)26-16(17,18)19)15-20-11(8-25-15)14(22)21-23/h3-5,7,11,23H,6,8H2,1-2H3,(H,21,22)/t11-/m1/s1

AuxInfo 1/1/N:13,14,1,2,8,15,3,11,9,4,12,5,6,10,7,16,24,25,26,17,18,19,21,22,20,23/E:(1,2)(17,18,19)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCNNOOOOOFFFHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;d8;;;s10s11;s9;s9;s8;;d7s12;s10;d10;s7s11;s18;s5s15;s6s16;s16;s16;s16;s1;s2;s3;s8;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s21;/rC:3.0078,.5906,0;3.9606,.8942,0;2.4763,2.2423,0;2.2646,1.2597,0;4.1724,1.8769,0;3.4313,2.5559,0;1.3131,.9519,0;6.6038,.8337,0;7.5566,1.1372,0;.1036,-.9946,0;-.3065,.9519,0;;7.7701,2.1142,0;8.2959,.4639,0;5.8645,1.507,0;3.0586,4.9378,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;5.1252,2.1804,0;3.7999,4.2666,0;2.3874,4.1965,0;3.7298,5.6791,0;2.3173,5.609,0;2.9025,.1018,0;4.3308,.5581,0;2.1047,2.5768,0;6.497,.3452,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;7.2816,2.2209,0;8.2586,2.0074,0;7.8769,2.6026,0;8.6326,.8335,0;7.9592,.0942,0;8.6655,.1272,0;5.5278,1.1374,0;6.2012,1.8767,0;1.4216,-1.1086,0;1.5771,-2.6005,0;

Duplicates CHEMBL104329_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104329_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104329_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104329_s0.sdf

Formula	C₁₆H₁₇F₃N₂O₅
MW	374.32
InChIKey	VEAKPPDNNMFFNJ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	3
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	2.78
logP	2.4075
PSA	89.38
MR	87.4712
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.50957
PM7_Total_Energy_ev	-5438.88951
PM7_Electronic_Energy_ev	-37081.27861
PM7_Dipole_Debye	6.3715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.462
PM7_LUMO_Energy_ev	-0.956
PM7_COSMO_Area_square_ang	369.01
PM7_COSMO_Volue_cubic_ang	407.65
PM7_Electron_Affinity_ev	0.956
PM7_Ionization_Energy_ev	9.462
PM7_Energy_Gap_ev	8.506
PM7_Global_Hardness_ev	4.253
PM7_Global_Softness_ev	0.2351281448389372
PM7_Chemical_Potential_ev	-5.209
PM7_Electronigativity_ev	5.209
PM7_Back_Donation_Energy_ev	-1.06325
PM7_Electrophilicity_ev	3.1899460380907594
OPENEYE_Name	(4~{R})-2-[4-(3-methylbut-2-enoxy)-3-(trifluoromethoxy)phenyl]-4,5-dihydrooxazole-4-carbohydroxamic acid
SMILES	c1cc(c(cc1C2=NC(CO2)C(=O)NO)OC(F)(F)F)OCC=C(C)C
Canonical_SMILES	ONC(=O)[C@H]1COC(=N1)c1ccc(c(c1)OC(F)(F)F)OCC=C(C)C
InChI	1/C16H17F3N2O5/c1-9(2)5-6-24-12-4-3-10(7-13(12)26-16(17,18)19)15-20-11(8-25-15)14(22)21-23/h3-5,7,11,23H,6,8H2,1-2H3,(H,21,22)/f/h21H
InChI_3D	1S/C16H17F3N2O5/c1-9(2)5-6-24-12-4-3-10(7-13(12)26-16(17,18)19)15-20-11(8-25-15)14(22)21-23/h3-5,7,11,23H,6,8H2,1-2H3,(H,21,22)/t11-/m1/s1
AuxInfo	1/1/N:13,14,1,2,8,15,3,11,9,4,12,5,6,10,7,16,24,25,26,17,18,19,21,22,20,23/E:(1,2)(17,18,19)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCNNOOOOOFFFHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;d8;;;s10s11;s9;s9;s8;;d7s12;s10;d10;s7s11;s18;s5s15;s6s16;s16;s16;s16;s1;s2;s3;s8;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s21;/rC:3.0078,.5906,0;3.9606,.8942,0;2.4763,2.2423,0;2.2646,1.2597,0;4.1724,1.8769,0;3.4313,2.5559,0;1.3131,.9519,0;6.6038,.8337,0;7.5566,1.1372,0;.1036,-.9946,0;-.3065,.9519,0;;7.7701,2.1142,0;8.2959,.4639,0;5.8645,1.507,0;3.0586,4.9378,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;5.1252,2.1804,0;3.7999,4.2666,0;2.3874,4.1965,0;3.7298,5.6791,0;2.3173,5.609,0;2.9025,.1018,0;4.3308,.5581,0;2.1047,2.5768,0;6.497,.3452,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;7.2816,2.2209,0;8.2586,2.0074,0;7.8769,2.6026,0;8.6326,.8335,0;7.9592,.0942,0;8.6655,.1272,0;5.5278,1.1374,0;6.2012,1.8767,0;1.4216,-1.1086,0;1.5771,-2.6005,0;
Duplicates	CHEMBL104329_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104329_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104329_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104329_s0.sdf