CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105834 (6080)

Formula C₁₆H₁₉FN₂O₃

MW 306.34

InChIKey IJAZQKXVRFSBOP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 3.1123

PSA 55.45

MR 81.32

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.03444

PM7_Total_Energy_ev -3944.08264

PM7_Electronic_Energy_ev -28259.17392

PM7_Dipole_Debye 3.44972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.05

PM7_LUMO_Energy_ev -0.636

PM7_COSMO_Area_square_ang 321.35

PM7_COSMO_Volue_cubic_ang 367.92

PM7_Electron_Affinity_ev 0.636

PM7_Ionization_Energy_ev 9.05

PM7_Energy_Gap_ev 8.414

PM7_Global_Hardness_ev 4.207

PM7_Global_Softness_ev 0.2376990729736154

PM7_Chemical_Potential_ev -4.843

PM7_Electronigativity_ev 4.843

PM7_Back_Donation_Energy_ev -1.05175

PM7_Electrophilicity_ev 2.7875741621107677

OPENEYE_Name ~{N}-[(2-fluorophenyl)methyl]-4-isopropyl-~{N},3-dimethyl-5-oxo-isoxazole-2-carboxamide

SMILES c1ccc(c(c1)CN(C(=O)n2c(c(c(=O)o2)C(C)C)C)C)F

Canonical_SMILES CN(C(=O)n1oc(=O)c(c1C)C(C)C)Cc1ccccc1F

InChI 1/C16H19FN2O3/c1-10(2)14-11(3)19(22-15(14)20)16(21)18(4)9-12-7-5-6-8-13(12)17/h5-8,10H,9H2,1-4H3

InChI_3D 1S/C16H19FN2O3/c1-10(2)14-11(3)19(22-15(14)20)16(21)18(4)9-12-7-5-6-8-13(12)17/h5-8,10H,9H2,1-4H3

AuxInfo 1/0/N:12,13,11,14,1,2,3,4,15,16,8,5,6,7,9,10,22,18,17,19,20,21/E:(1,2)/rA:41nCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s8;;;;s5;s7s12s13;s8s10;s10s14s15;d9;d10;s9s17;s6;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;/rC:5.536,4.144,0;6.2822,3.4782,0;4.5845,3.8363,0;6.0747,2.4946,0;4.377,2.8527,0;5.1211,2.1769,0;;1.0015,0,0;-.3065,.9518,0;2.2648,1.2595,0;2.0284,-1.417,0;.2194,-1.3971,0;-1.3971,-.2194,0;1.7319,2.9075,0;3.4256,2.545,0;-.5888,-.8082,0;1.3133,.9518,0;2.4741,2.2373,0;-1.2577,1.2604,0;3.007,.5893,0;.5008,1.5426,0;4.9147,1.1984,0;5.6392,4.6332,0;6.7572,3.6341,0;4.2129,4.1708,0;6.4478,2.1617,0;2.4333,-1.1236,0;1.6236,-1.7104,0;2.3218,-1.8219,0;-.075,-1.8012,0;.5138,-.993,0;.6235,-1.6915,0;-1.6915,-.6235,0;-1.8012,.075,0;-1.1027,.1847,0;1.3968,2.5364,0;2.067,3.2786,0;1.3608,3.2426,0;3.5794,2.0693,0;3.2717,3.0208,0;-.8833,-1.2124,0;

Duplicates CHEMBL105834

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105834.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105834.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105834.sdf

Formula	C₁₆H₁₉FN₂O₃
MW	306.34
InChIKey	IJAZQKXVRFSBOP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	3.1123
PSA	55.45
MR	81.32
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.03444
PM7_Total_Energy_ev	-3944.08264
PM7_Electronic_Energy_ev	-28259.17392
PM7_Dipole_Debye	3.44972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.05
PM7_LUMO_Energy_ev	-0.636
PM7_COSMO_Area_square_ang	321.35
PM7_COSMO_Volue_cubic_ang	367.92
PM7_Electron_Affinity_ev	0.636
PM7_Ionization_Energy_ev	9.05
PM7_Energy_Gap_ev	8.414
PM7_Global_Hardness_ev	4.207
PM7_Global_Softness_ev	0.2376990729736154
PM7_Chemical_Potential_ev	-4.843
PM7_Electronigativity_ev	4.843
PM7_Back_Donation_Energy_ev	-1.05175
PM7_Electrophilicity_ev	2.7875741621107677
OPENEYE_Name	~{N}-[(2-fluorophenyl)methyl]-4-isopropyl-~{N},3-dimethyl-5-oxo-isoxazole-2-carboxamide
SMILES	c1ccc(c(c1)CN(C(=O)n2c(c(c(=O)o2)C(C)C)C)C)F
Canonical_SMILES	CN(C(=O)n1oc(=O)c(c1C)C(C)C)Cc1ccccc1F
InChI	1/C16H19FN2O3/c1-10(2)14-11(3)19(22-15(14)20)16(21)18(4)9-12-7-5-6-8-13(12)17/h5-8,10H,9H2,1-4H3
InChI_3D	1S/C16H19FN2O3/c1-10(2)14-11(3)19(22-15(14)20)16(21)18(4)9-12-7-5-6-8-13(12)17/h5-8,10H,9H2,1-4H3
AuxInfo	1/0/N:12,13,11,14,1,2,3,4,15,16,8,5,6,7,9,10,22,18,17,19,20,21/E:(1,2)/rA:41nCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s8;;;;s5;s7s12s13;s8s10;s10s14s15;d9;d10;s9s17;s6;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;/rC:5.536,4.144,0;6.2822,3.4782,0;4.5845,3.8363,0;6.0747,2.4946,0;4.377,2.8527,0;5.1211,2.1769,0;;1.0015,0,0;-.3065,.9518,0;2.2648,1.2595,0;2.0284,-1.417,0;.2194,-1.3971,0;-1.3971,-.2194,0;1.7319,2.9075,0;3.4256,2.545,0;-.5888,-.8082,0;1.3133,.9518,0;2.4741,2.2373,0;-1.2577,1.2604,0;3.007,.5893,0;.5008,1.5426,0;4.9147,1.1984,0;5.6392,4.6332,0;6.7572,3.6341,0;4.2129,4.1708,0;6.4478,2.1617,0;2.4333,-1.1236,0;1.6236,-1.7104,0;2.3218,-1.8219,0;-.075,-1.8012,0;.5138,-.993,0;.6235,-1.6915,0;-1.6915,-.6235,0;-1.8012,.075,0;-1.1027,.1847,0;1.3968,2.5364,0;2.067,3.2786,0;1.3608,3.2426,0;3.5794,2.0693,0;3.2717,3.0208,0;-.8833,-1.2124,0;
Duplicates	CHEMBL105834
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105834.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105834.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105834.sdf