CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108902_s0 (9526)

Formula C₁₂H₁₁F₃N₂O₅

MW 320.23

InChIKey QHYOWOKCMNPPEQ-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 2

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 1.85

logP 1.0711

PSA 89.38

MR 68.7172

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -271.25272

PM7_Total_Energy_ev -4866.54327

PM7_Electronic_Energy_ev -29705.22898

PM7_Dipole_Debye 5.57488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.503

PM7_LUMO_Energy_ev -1.065

PM7_COSMO_Area_square_ang 299.13

PM7_COSMO_Volue_cubic_ang 322.81

PM7_Electron_Affinity_ev 1.065

PM7_Ionization_Energy_ev 9.503

PM7_Energy_Gap_ev 8.438

PM7_Global_Hardness_ev 4.219

PM7_Global_Softness_ev 0.23702299123014933

PM7_Chemical_Potential_ev -5.284

PM7_Electronigativity_ev 5.284

PM7_Back_Donation_Energy_ev -1.05475

PM7_Electrophilicity_ev 3.308918701114008

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

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

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

InChI 1/C12H11F3N2O5/c1-20-8-3-2-6(4-9(8)22-12(13,14)15)11-16-7(5-21-11)10(18)17-19/h2-4,7,19H,5H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C12H11F3N2O5/c1-20-8-3-2-6(4-9(8)22-12(13,14)15)11-16-7(5-21-11)10(18)17-19/h2-4,7,19H,5H2,1H3,(H,17,18)/t7-/m1/s1

AuxInfo 1/1/N:11,1,2,3,9,4,10,5,6,8,7,12,20,21,22,13,14,15,17,18,16,19/E:(13,14,15)/F:m/E:m/rA:33cCCCCCCCCCCCCNNOOOOOFFFHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s8s9;;;d7s10;s8;d8;s7s9;s14;s5s11;s6s12;s12;s12;s12;s1;s2;s3;s9;s9;s10;s11;s11;s11;s14;s17;/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;.1036,-.9946,0;-.3065,.9519,0;;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;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;5.5278,1.1374,0;6.2012,1.8767,0;6.2341,1.1704,0;1.4216,-1.1086,0;1.5771,-2.6005,0;

Duplicates CHEMBL108902_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108902_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108902_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108902_s0.sdf

Formula	C₁₂H₁₁F₃N₂O₅
MW	320.23
InChIKey	QHYOWOKCMNPPEQ-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	2
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	1.85
logP	1.0711
PSA	89.38
MR	68.7172
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-271.25272
PM7_Total_Energy_ev	-4866.54327
PM7_Electronic_Energy_ev	-29705.22898
PM7_Dipole_Debye	5.57488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.503
PM7_LUMO_Energy_ev	-1.065
PM7_COSMO_Area_square_ang	299.13
PM7_COSMO_Volue_cubic_ang	322.81
PM7_Electron_Affinity_ev	1.065
PM7_Ionization_Energy_ev	9.503
PM7_Energy_Gap_ev	8.438
PM7_Global_Hardness_ev	4.219
PM7_Global_Softness_ev	0.23702299123014933
PM7_Chemical_Potential_ev	-5.284
PM7_Electronigativity_ev	5.284
PM7_Back_Donation_Energy_ev	-1.05475
PM7_Electrophilicity_ev	3.308918701114008
OPENEYE_Name	(4~{R})-2-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydrooxazole-4-carbohydroxamic acid
SMILES	c1cc(c(cc1C2=NC(CO2)C(=O)NO)OC(F)(F)F)OC
Canonical_SMILES	ONC(=O)[C@H]1COC(=N1)c1ccc(c(c1)OC(F)(F)F)OC
InChI	1/C12H11F3N2O5/c1-20-8-3-2-6(4-9(8)22-12(13,14)15)11-16-7(5-21-11)10(18)17-19/h2-4,7,19H,5H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C12H11F3N2O5/c1-20-8-3-2-6(4-9(8)22-12(13,14)15)11-16-7(5-21-11)10(18)17-19/h2-4,7,19H,5H2,1H3,(H,17,18)/t7-/m1/s1
AuxInfo	1/1/N:11,1,2,3,9,4,10,5,6,8,7,12,20,21,22,13,14,15,17,18,16,19/E:(13,14,15)/F:m/E:m/rA:33cCCCCCCCCCCCCNNOOOOOFFFHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s8s9;;;d7s10;s8;d8;s7s9;s14;s5s11;s6s12;s12;s12;s12;s1;s2;s3;s9;s9;s10;s11;s11;s11;s14;s17;/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;.1036,-.9946,0;-.3065,.9519,0;;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;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;5.5278,1.1374,0;6.2012,1.8767,0;6.2341,1.1704,0;1.4216,-1.1086,0;1.5771,-2.6005,0;
Duplicates	CHEMBL108902_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108902_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108902_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108902_s0.sdf