CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190593_t0 (2532830)

Formula C₁₁H₁₀FNO₂

MW 207.21

InChIKey YHNSIUVXOYDGGV-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 2.2914

PSA 49.33

MR 54.1692

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.20803

PM7_Total_Energy_ev -2726.27217

PM7_Electronic_Energy_ev -13526.5218

PM7_Dipole_Debye 2.60833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.442

PM7_LUMO_Energy_ev -1.272

PM7_COSMO_Area_square_ang 244.06

PM7_COSMO_Volue_cubic_ang 244.12

PM7_Electron_Affinity_ev 1.272

PM7_Ionization_Energy_ev 9.442

PM7_Energy_Gap_ev 8.17

PM7_Global_Hardness_ev 4.085

PM7_Global_Softness_ev 0.24479804161566707

PM7_Chemical_Potential_ev -5.357

PM7_Electronigativity_ev 5.357

PM7_Back_Donation_Energy_ev -1.02125

PM7_Electrophilicity_ev 3.512539657282742

OPENEYE_Name (2~{E},4~{E})-5-(3-fluorophenyl)penta-2,4-dienehydroxamic acid

SMILES c1cc(cc(c1)F)C=CC=CC(=O)NO

Canonical_SMILES ONC(=O)/C=C/C=C/c1cccc(c1)F

InChI 1/C11H10FNO2/c12-10-6-3-5-9(8-10)4-1-2-7-11(14)13-15/h1-8,15H,(H,13,14)/f/h13H

InChI_3D 1S/C11H10FNO2/c12-10-6-3-5-9(8-10)4-1-2-7-11(14)13-15/h1-8,15H,(H,13,14)/b4-1+,7-2+

AuxInfo 1/1/N:8,9,1,7,2,3,10,4,5,6,11,15,12,13,14/F:m/rA:25nCCCCCCCCCCCNOOFHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;s8;w9;s10;s11;d11;s12;s6;s1;s2;s3;s4;s7;s8;s9;s10;s12;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;4.3316,.4925,0;5.1969,-.0088,0;6.0636,.49,0;5.1954,-1.0088,0;6.9289,-.0113,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;3.4641,-.5063,0;4.3323,.9925,0;6.0644,.99,0;7.3623,.2381,0;

Duplicates CHEMBL5190593_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190593_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190593_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190593_t0.sdf

Formula	C₁₁H₁₀FNO₂
MW	207.21
InChIKey	YHNSIUVXOYDGGV-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	2.2914
PSA	49.33
MR	54.1692
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.20803
PM7_Total_Energy_ev	-2726.27217
PM7_Electronic_Energy_ev	-13526.5218
PM7_Dipole_Debye	2.60833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.442
PM7_LUMO_Energy_ev	-1.272
PM7_COSMO_Area_square_ang	244.06
PM7_COSMO_Volue_cubic_ang	244.12
PM7_Electron_Affinity_ev	1.272
PM7_Ionization_Energy_ev	9.442
PM7_Energy_Gap_ev	8.17
PM7_Global_Hardness_ev	4.085
PM7_Global_Softness_ev	0.24479804161566707
PM7_Chemical_Potential_ev	-5.357
PM7_Electronigativity_ev	5.357
PM7_Back_Donation_Energy_ev	-1.02125
PM7_Electrophilicity_ev	3.512539657282742
OPENEYE_Name	(2~{E},4~{E})-5-(3-fluorophenyl)penta-2,4-dienehydroxamic acid
SMILES	c1cc(cc(c1)F)C=CC=CC(=O)NO
Canonical_SMILES	ONC(=O)/C=C/C=C/c1cccc(c1)F
InChI	1/C11H10FNO2/c12-10-6-3-5-9(8-10)4-1-2-7-11(14)13-15/h1-8,15H,(H,13,14)/f/h13H
InChI_3D	1S/C11H10FNO2/c12-10-6-3-5-9(8-10)4-1-2-7-11(14)13-15/h1-8,15H,(H,13,14)/b4-1+,7-2+
AuxInfo	1/1/N:8,9,1,7,2,3,10,4,5,6,11,15,12,13,14/F:m/rA:25nCCCCCCCCCCCNOOFHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;s8;w9;s10;s11;d11;s12;s6;s1;s2;s3;s4;s7;s8;s9;s10;s12;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;4.3316,.4925,0;5.1969,-.0088,0;6.0636,.49,0;5.1954,-1.0088,0;6.9289,-.0113,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;3.4641,-.5063,0;4.3323,.9925,0;6.0644,.99,0;7.3623,.2381,0;
Duplicates	CHEMBL5190593_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190593_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190593_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190593_t0.sdf