CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199822_t0 (2542819)

Formula C₁₁H₁₀FNO₂

MW 207.21

InChIKey PCRNUMAGCGNZPP-NDKGDYFDNA-N

Entry_Date 2023-10-01

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 -44.2689

PM7_Total_Energy_ev -2726.27544

PM7_Electronic_Energy_ev -13460.224

PM7_Dipole_Debye 2.37827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.412

PM7_LUMO_Energy_ev -1.211

PM7_COSMO_Area_square_ang 244.26

PM7_COSMO_Volue_cubic_ang 244.89

PM7_Electron_Affinity_ev 1.211

PM7_Ionization_Energy_ev 9.412

PM7_Energy_Gap_ev 8.201

PM7_Global_Hardness_ev 4.1005

PM7_Global_Softness_ev 0.24387269845140835

PM7_Chemical_Potential_ev -5.3115

PM7_Electronigativity_ev 5.3115

PM7_Back_Donation_Energy_ev -1.025125

PM7_Electrophilicity_ev 3.440072216802829

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

SMILES c1cc(ccc1C=CC=CC(=O)NO)F

Canonical_SMILES ONC(=O)/C=C/C=C/c1ccc(cc1)F

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

InChI_3D 1S/C11H10FNO2/c12-10-7-5-9(6-8-10)3-1-2-4-11(14)13-15/h1-8,15H,(H,13,14)/b3-1+,4-2+

AuxInfo 1/1/N:8,9,7,10,1,2,3,4,5,6,11,15,12,13,14/E:(5,6)(7,8)/F:m/E:m/rA:25nCCCCCCCCCCCNOOFHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;w9;s10;s11;d11;s12;s6;s1;s2;s3;s4;s7;s8;s9;s10;s12;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-3,0;1.7321,-4,0;2.5981,-4.5,0;.866,-4.5,0;2.5981,-5.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;.433,-2.75,0;2.1651,-2.75,0;3.0311,-4.25,0;3.0311,-5.75,0;

Duplicates CHEMBL5199822_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199822_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199822_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199822_t0.sdf

Formula	C₁₁H₁₀FNO₂
MW	207.21
InChIKey	PCRNUMAGCGNZPP-NDKGDYFDNA-N
Entry_Date	2023-10-01
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	-44.2689
PM7_Total_Energy_ev	-2726.27544
PM7_Electronic_Energy_ev	-13460.224
PM7_Dipole_Debye	2.37827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.412
PM7_LUMO_Energy_ev	-1.211
PM7_COSMO_Area_square_ang	244.26
PM7_COSMO_Volue_cubic_ang	244.89
PM7_Electron_Affinity_ev	1.211
PM7_Ionization_Energy_ev	9.412
PM7_Energy_Gap_ev	8.201
PM7_Global_Hardness_ev	4.1005
PM7_Global_Softness_ev	0.24387269845140835
PM7_Chemical_Potential_ev	-5.3115
PM7_Electronigativity_ev	5.3115
PM7_Back_Donation_Energy_ev	-1.025125
PM7_Electrophilicity_ev	3.440072216802829
OPENEYE_Name	(2~{E},4~{E})-5-(4-fluorophenyl)penta-2,4-dienehydroxamic acid
SMILES	c1cc(ccc1C=CC=CC(=O)NO)F
Canonical_SMILES	ONC(=O)/C=C/C=C/c1ccc(cc1)F
InChI	1/C11H10FNO2/c12-10-7-5-9(6-8-10)3-1-2-4-11(14)13-15/h1-8,15H,(H,13,14)/f/h13H
InChI_3D	1S/C11H10FNO2/c12-10-7-5-9(6-8-10)3-1-2-4-11(14)13-15/h1-8,15H,(H,13,14)/b3-1+,4-2+
AuxInfo	1/1/N:8,9,7,10,1,2,3,4,5,6,11,15,12,13,14/E:(5,6)(7,8)/F:m/E:m/rA:25nCCCCCCCCCCCNOOFHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;w9;s10;s11;d11;s12;s6;s1;s2;s3;s4;s7;s8;s9;s10;s12;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-3,0;1.7321,-4,0;2.5981,-4.5,0;.866,-4.5,0;2.5981,-5.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;.433,-2.75,0;2.1651,-2.75,0;3.0311,-4.25,0;3.0311,-5.75,0;
Duplicates	CHEMBL5199822_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199822_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199822_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199822_t0.sdf