CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104470_s0 (4645)

Formula C₁₁H₈F₄N₂O₃

MW 292.2

InChIKey MJMYJVBFJHRDQH-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 20

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 1.41

logP 1.3218

PSA 70.92

MR 60.5022

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.58236

PM7_Total_Energy_ev -4578.5963

PM7_Electronic_Energy_ev -25033.33359

PM7_Dipole_Debye 2.61221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.694

PM7_LUMO_Energy_ev -1.719

PM7_COSMO_Area_square_ang 272.43

PM7_COSMO_Volue_cubic_ang 287.83

PM7_Electron_Affinity_ev 1.719

PM7_Ionization_Energy_ev 9.694

PM7_Energy_Gap_ev 7.975

PM7_Global_Hardness_ev 3.9875

PM7_Global_Softness_ev 0.2507836990595611

PM7_Chemical_Potential_ev -5.7065

PM7_Electronigativity_ev 5.7065

PM7_Back_Donation_Energy_ev -0.996875

PM7_Electrophilicity_ev 4.08327802507837

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

SMILES c1c(cc(cc1C(F)(F)F)F)C2=NC(CO2)C(=O)NO

Canonical_SMILES ONC(=O)[C@H]1COC(=N1)c1cc(F)cc(c1)C(F)(F)F

InChI 1/C11H8F4N2O3/c12-7-2-5(1-6(3-7)11(13,14)15)10-16-8(4-20-10)9(18)17-19/h1-3,8,19H,4H2,(H,17,18)/f/h17H

InChI_3D 1S/C11H8F4N2O3/c12-7-2-5(1-6(3-7)11(13,14)15)10-16-8(4-20-10)9(18)17-19/h1-3,8,19H,4H2,(H,17,18)/t8-/m1/s1

AuxInfo 1/1/N:1,2,3,9,4,5,6,10,8,7,11,17,18,19,20,12,13,14,16,15/E:(13,14,15)/F:m/E:m/rA:28cCCCCCCCCCCCNNOOOFFFFHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;;;s8s9;s5;d7s10;s8;d8;s7s9;s13;s6;s11;s11;s11;s1;s2;s3;s9;s9;s10;s13;s16;/rC:3.0078,.5906,0;2.4763,2.2423,0;4.1724,1.8769,0;2.2646,1.2597,0;3.9606,.8942,0;3.4313,2.5559,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;4.701,.2219,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;3.6419,3.5335,0;5.3732,.9623,0;4.0287,-.5184,0;5.4413,-.4503,0;2.9025,.1018,0;2.1047,2.5768,0;4.6488,2.0286,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;1.4216,-1.1086,0;1.5771,-2.6005,0;

Duplicates CHEMBL104470_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104470_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104470_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104470_s0.sdf

Formula	C₁₁H₈F₄N₂O₃
MW	292.2
InChIKey	MJMYJVBFJHRDQH-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	20
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	1.41
logP	1.3218
PSA	70.92
MR	60.5022
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.58236
PM7_Total_Energy_ev	-4578.5963
PM7_Electronic_Energy_ev	-25033.33359
PM7_Dipole_Debye	2.61221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.694
PM7_LUMO_Energy_ev	-1.719
PM7_COSMO_Area_square_ang	272.43
PM7_COSMO_Volue_cubic_ang	287.83
PM7_Electron_Affinity_ev	1.719
PM7_Ionization_Energy_ev	9.694
PM7_Energy_Gap_ev	7.975
PM7_Global_Hardness_ev	3.9875
PM7_Global_Softness_ev	0.2507836990595611
PM7_Chemical_Potential_ev	-5.7065
PM7_Electronigativity_ev	5.7065
PM7_Back_Donation_Energy_ev	-0.996875
PM7_Electrophilicity_ev	4.08327802507837
OPENEYE_Name	(4~{R})-2-[3-fluoro-5-(trifluoromethyl)phenyl]-4,5-dihydrooxazole-4-carbohydroxamic acid
SMILES	c1c(cc(cc1C(F)(F)F)F)C2=NC(CO2)C(=O)NO
Canonical_SMILES	ONC(=O)[C@H]1COC(=N1)c1cc(F)cc(c1)C(F)(F)F
InChI	1/C11H8F4N2O3/c12-7-2-5(1-6(3-7)11(13,14)15)10-16-8(4-20-10)9(18)17-19/h1-3,8,19H,4H2,(H,17,18)/f/h17H
InChI_3D	1S/C11H8F4N2O3/c12-7-2-5(1-6(3-7)11(13,14)15)10-16-8(4-20-10)9(18)17-19/h1-3,8,19H,4H2,(H,17,18)/t8-/m1/s1
AuxInfo	1/1/N:1,2,3,9,4,5,6,10,8,7,11,17,18,19,20,12,13,14,16,15/E:(13,14,15)/F:m/E:m/rA:28cCCCCCCCCCCCNNOOOFFFFHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;;;s8s9;s5;d7s10;s8;d8;s7s9;s13;s6;s11;s11;s11;s1;s2;s3;s9;s9;s10;s13;s16;/rC:3.0078,.5906,0;2.4763,2.2423,0;4.1724,1.8769,0;2.2646,1.2597,0;3.9606,.8942,0;3.4313,2.5559,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;4.701,.2219,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;3.6419,3.5335,0;5.3732,.9623,0;4.0287,-.5184,0;5.4413,-.4503,0;2.9025,.1018,0;2.1047,2.5768,0;4.6488,2.0286,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;1.4216,-1.1086,0;1.5771,-2.6005,0;
Duplicates	CHEMBL104470_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104470_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104470_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104470_s0.sdf