CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104043_s0 (4168)

Formula C₁₁H₁₁FN₂O₃

MW 238.22

InChIKey REJGWQXKFQPAHU-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

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 0.8

logP 0.6114

PSA 70.92

MR 60.4662

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.46766

PM7_Total_Energy_ev -3221.76654

PM7_Electronic_Energy_ev -18319.56576

PM7_Dipole_Debye 2.64276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.53

PM7_LUMO_Energy_ev -1.023

PM7_COSMO_Area_square_ang 250.58

PM7_COSMO_Volue_cubic_ang 260.03

PM7_Electron_Affinity_ev 1.023

PM7_Ionization_Energy_ev 9.53

PM7_Energy_Gap_ev 8.507

PM7_Global_Hardness_ev 4.2535

PM7_Global_Softness_ev 0.23510050546608674

PM7_Chemical_Potential_ev -5.2765

PM7_Electronigativity_ev 5.2765

PM7_Back_Donation_Energy_ev -1.063375

PM7_Electrophilicity_ev 3.272769748442459

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

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

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

InChI 1/C11H11FN2O3/c1-6-4-7(2-3-8(6)12)11-13-9(5-17-11)10(15)14-16/h2-4,9,16H,5H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C11H11FN2O3/c1-6-4-7(2-3-8(6)12)11-13-9(5-17-11)10(15)14-16/h2-4,9,16H,5H2,1H3,(H,14,15)/t9-/m1/s1

AuxInfo 1/1/N:11,1,2,3,9,5,4,6,10,8,7,17,12,13,14,16,15/F:m/rA:28cCCCCCCCCCCCNNOOOFHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;;s8s9;s5;d7s10;s8;d8;s7s9;s13;s6;s1;s2;s3;s9;s9;s10;s11;s11;s11;s13;s16;/rC:3.0049,.5874,0;3.9613,.8967,0;2.4709,2.2382,0;2.2646,1.2597,0;3.4274,2.5475,0;4.1774,1.8784,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;3.6337,3.526,0;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;2.8996,.0986,0;4.3314,.5606,0;2.0993,2.5727,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;4.1229,3.4228,0;3.1444,3.6292,0;3.7368,4.0152,0;1.4216,-1.1086,0;1.5771,-2.6005,0;

Duplicates CHEMBL104043_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104043_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104043_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104043_s0.sdf

Formula	C₁₁H₁₁FN₂O₃
MW	238.22
InChIKey	REJGWQXKFQPAHU-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
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	0.8
logP	0.6114
PSA	70.92
MR	60.4662
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.46766
PM7_Total_Energy_ev	-3221.76654
PM7_Electronic_Energy_ev	-18319.56576
PM7_Dipole_Debye	2.64276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.53
PM7_LUMO_Energy_ev	-1.023
PM7_COSMO_Area_square_ang	250.58
PM7_COSMO_Volue_cubic_ang	260.03
PM7_Electron_Affinity_ev	1.023
PM7_Ionization_Energy_ev	9.53
PM7_Energy_Gap_ev	8.507
PM7_Global_Hardness_ev	4.2535
PM7_Global_Softness_ev	0.23510050546608674
PM7_Chemical_Potential_ev	-5.2765
PM7_Electronigativity_ev	5.2765
PM7_Back_Donation_Energy_ev	-1.063375
PM7_Electrophilicity_ev	3.272769748442459
OPENEYE_Name	(4~{R})-2-(4-fluoro-3-methyl-phenyl)-4,5-dihydrooxazole-4-carbohydroxamic acid
SMILES	c1cc(c(cc1C2=NC(CO2)C(=O)NO)C)F
Canonical_SMILES	ONC(=O)[C@H]1COC(=N1)c1ccc(c(c1)C)F
InChI	1/C11H11FN2O3/c1-6-4-7(2-3-8(6)12)11-13-9(5-17-11)10(15)14-16/h2-4,9,16H,5H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C11H11FN2O3/c1-6-4-7(2-3-8(6)12)11-13-9(5-17-11)10(15)14-16/h2-4,9,16H,5H2,1H3,(H,14,15)/t9-/m1/s1
AuxInfo	1/1/N:11,1,2,3,9,5,4,6,10,8,7,17,12,13,14,16,15/F:m/rA:28cCCCCCCCCCCCNNOOOFHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;;s8s9;s5;d7s10;s8;d8;s7s9;s13;s6;s1;s2;s3;s9;s9;s10;s11;s11;s11;s13;s16;/rC:3.0049,.5874,0;3.9613,.8967,0;2.4709,2.2382,0;2.2646,1.2597,0;3.4274,2.5475,0;4.1774,1.8784,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;3.6337,3.526,0;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;2.8996,.0986,0;4.3314,.5606,0;2.0993,2.5727,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;4.1229,3.4228,0;3.1444,3.6292,0;3.7368,4.0152,0;1.4216,-1.1086,0;1.5771,-2.6005,0;
Duplicates	CHEMBL104043_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104043_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104043_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104043_s0.sdf