CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189618_s0 (2531711)

Formula C₁₃H₁₂F₃NO₂

MW 271.24

InChIKey IQUAEXYIKJAUOY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 2.8678

PSA 29.54

MR 66.666

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.96489

PM7_Total_Energy_ev -3931.95774

PM7_Electronic_Energy_ev -22921.93527

PM7_Dipole_Debye 4.54477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.859

PM7_LUMO_Energy_ev -0.927

PM7_COSMO_Area_square_ang 274.72

PM7_COSMO_Volue_cubic_ang 299.41

PM7_Electron_Affinity_ev 0.927

PM7_Ionization_Energy_ev 8.859

PM7_Energy_Gap_ev 7.932

PM7_Global_Hardness_ev 3.966

PM7_Global_Softness_ev 0.2521432173474534

PM7_Chemical_Potential_ev -4.893

PM7_Electronigativity_ev 4.893

PM7_Back_Donation_Energy_ev -0.9915

PM7_Electrophilicity_ev 3.0183369894099847

OPENEYE_Name (2~{R})-1-(p-tolyl)-2-(2,2,2-trifluoroethoxy)-2~{H}-pyrrol-5-one

SMILES c1cc(ccc1C)N2C(=O)C=CC2OCC(F)(F)F

Canonical_SMILES Cc1ccc(cc1)N1[C@H](OCC(F)(F)F)C=CC1=O

InChI 1/C13H12F3NO2/c1-9-2-4-10(5-3-9)17-11(18)6-7-12(17)19-8-13(14,15)16/h2-7,12H,8H2,1H3

InChI_3D 1S/C13H12F3NO2/c1-9-2-4-10(5-3-9)17-11(18)6-7-12(17)19-8-13(14,15)16/h2-7,12H,8H2,1H3/t12-/m1/s1

AuxInfo 1/0/N:11,1,2,3,4,7,8,12,5,6,9,10,13,17,18,19,14,15,16/E:(2,3)(4,5)(14,15,16)/rA:31cCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;s5;;s12;s6s9s10;d9;s10s12;s13;s13;s13;s1;s2;s3;s4;s7;s8;s10;s11;s11;s11;s12;s12;/rC:1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;.4962,4.553,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4947,5.553,0;3.139,.1352,0;4.0518,-.2732,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2261,.5435,0;3.6435,-1.186,0;4.4601,.6397,0;4.9646,-.6815,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;-.8024,2.7996,0;-.2944,-.4041,0;1.2949,-.4049,0;1.5638,1.3845,0;-.0053,5.5522,0;.9947,5.5538,0;.4939,6.053,0;3.3431,.5916,0;2.9348,-.3213,0;

Duplicates CHEMBL5189618_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189618_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189618_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189618_s0.sdf

Formula	C₁₃H₁₂F₃NO₂
MW	271.24
InChIKey	IQUAEXYIKJAUOY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	2.8678
PSA	29.54
MR	66.666
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.96489
PM7_Total_Energy_ev	-3931.95774
PM7_Electronic_Energy_ev	-22921.93527
PM7_Dipole_Debye	4.54477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.859
PM7_LUMO_Energy_ev	-0.927
PM7_COSMO_Area_square_ang	274.72
PM7_COSMO_Volue_cubic_ang	299.41
PM7_Electron_Affinity_ev	0.927
PM7_Ionization_Energy_ev	8.859
PM7_Energy_Gap_ev	7.932
PM7_Global_Hardness_ev	3.966
PM7_Global_Softness_ev	0.2521432173474534
PM7_Chemical_Potential_ev	-4.893
PM7_Electronigativity_ev	4.893
PM7_Back_Donation_Energy_ev	-0.9915
PM7_Electrophilicity_ev	3.0183369894099847
OPENEYE_Name	(2~{R})-1-(p-tolyl)-2-(2,2,2-trifluoroethoxy)-2~{H}-pyrrol-5-one
SMILES	c1cc(ccc1C)N2C(=O)C=CC2OCC(F)(F)F
Canonical_SMILES	Cc1ccc(cc1)N1[C@H](OCC(F)(F)F)C=CC1=O
InChI	1/C13H12F3NO2/c1-9-2-4-10(5-3-9)17-11(18)6-7-12(17)19-8-13(14,15)16/h2-7,12H,8H2,1H3
InChI_3D	1S/C13H12F3NO2/c1-9-2-4-10(5-3-9)17-11(18)6-7-12(17)19-8-13(14,15)16/h2-7,12H,8H2,1H3/t12-/m1/s1
AuxInfo	1/0/N:11,1,2,3,4,7,8,12,5,6,9,10,13,17,18,19,14,15,16/E:(2,3)(4,5)(14,15,16)/rA:31cCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;s5;;s12;s6s9s10;d9;s10s12;s13;s13;s13;s1;s2;s3;s4;s7;s8;s10;s11;s11;s11;s12;s12;/rC:1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;.4962,4.553,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4947,5.553,0;3.139,.1352,0;4.0518,-.2732,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2261,.5435,0;3.6435,-1.186,0;4.4601,.6397,0;4.9646,-.6815,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;-.8024,2.7996,0;-.2944,-.4041,0;1.2949,-.4049,0;1.5638,1.3845,0;-.0053,5.5522,0;.9947,5.5538,0;.4939,6.053,0;3.3431,.5916,0;2.9348,-.3213,0;
Duplicates	CHEMBL5189618_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189618_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189618_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189618_s0.sdf