CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192874_s0 (2535320)

Formula C₁₂H₁₀F₃NO₂

MW 257.22

InChIKey RFEZPFIXAFOYKK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 29

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 2.51

logP 2.5594

PSA 29.54

MR 61.7

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.77514

PM7_Total_Energy_ev -3781.82462

PM7_Electronic_Energy_ev -21165.25745

PM7_Dipole_Debye 4.64912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.093

PM7_LUMO_Energy_ev -0.976

PM7_COSMO_Area_square_ang 255.85

PM7_COSMO_Volue_cubic_ang 278.37

PM7_Electron_Affinity_ev 0.976

PM7_Ionization_Energy_ev 9.093

PM7_Energy_Gap_ev 8.117

PM7_Global_Hardness_ev 4.0585

PM7_Global_Softness_ev 0.24639645189109277

PM7_Chemical_Potential_ev -5.0345

PM7_Electronigativity_ev 5.0345

PM7_Back_Donation_Energy_ev -1.014625

PM7_Electrophilicity_ev 3.1226056732783047

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

SMILES c1ccc(cc1)N2C(=O)C=CC2OCC(F)(F)F

Canonical_SMILES O=C1C=C[C@H](N1c1ccccc1)OCC(F)(F)F

InChI 1/C12H10F3NO2/c13-12(14,15)8-18-11-7-6-10(17)16(11)9-4-2-1-3-5-9/h1-7,11H,8H2

InChI_3D 1S/C12H10F3NO2/c13-12(14,15)8-18-11-7-6-10(17)16(11)9-4-2-1-3-5-9/h1-7,11H,8H2/t11-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,7,8,11,6,9,10,12,16,17,18,13,14,15/E:(2,3)(4,5)(13,14,15)/rA:28cCCCCCCCCCCCCNOOFFFHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;;s11;s6s9s10;d9;s10s11;s12;s12;s12;s1;s2;s3;s4;s5;s7;s8;s10;s11;s11;/rC:.4962,4.553,0;1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;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;.4954,5.053,0;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;3.3431,.5916,0;2.9348,-.3213,0;

Duplicates CHEMBL5192874_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192874_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192874_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192874_s0.sdf

Formula	C₁₂H₁₀F₃NO₂
MW	257.22
InChIKey	RFEZPFIXAFOYKK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	29
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	2.51
logP	2.5594
PSA	29.54
MR	61.7
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.77514
PM7_Total_Energy_ev	-3781.82462
PM7_Electronic_Energy_ev	-21165.25745
PM7_Dipole_Debye	4.64912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.093
PM7_LUMO_Energy_ev	-0.976
PM7_COSMO_Area_square_ang	255.85
PM7_COSMO_Volue_cubic_ang	278.37
PM7_Electron_Affinity_ev	0.976
PM7_Ionization_Energy_ev	9.093
PM7_Energy_Gap_ev	8.117
PM7_Global_Hardness_ev	4.0585
PM7_Global_Softness_ev	0.24639645189109277
PM7_Chemical_Potential_ev	-5.0345
PM7_Electronigativity_ev	5.0345
PM7_Back_Donation_Energy_ev	-1.014625
PM7_Electrophilicity_ev	3.1226056732783047
OPENEYE_Name	(2~{R})-1-phenyl-2-(2,2,2-trifluoroethoxy)-2~{H}-pyrrol-5-one
SMILES	c1ccc(cc1)N2C(=O)C=CC2OCC(F)(F)F
Canonical_SMILES	O=C1C=C[C@H](N1c1ccccc1)OCC(F)(F)F
InChI	1/C12H10F3NO2/c13-12(14,15)8-18-11-7-6-10(17)16(11)9-4-2-1-3-5-9/h1-7,11H,8H2
InChI_3D	1S/C12H10F3NO2/c13-12(14,15)8-18-11-7-6-10(17)16(11)9-4-2-1-3-5-9/h1-7,11H,8H2/t11-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,7,8,11,6,9,10,12,16,17,18,13,14,15/E:(2,3)(4,5)(13,14,15)/rA:28cCCCCCCCCCCCCNOOFFFHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;;s11;s6s9s10;d9;s10s11;s12;s12;s12;s1;s2;s3;s4;s5;s7;s8;s10;s11;s11;/rC:.4962,4.553,0;1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;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;.4954,5.053,0;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;3.3431,.5916,0;2.9348,-.3213,0;
Duplicates	CHEMBL5192874_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192874_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192874_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192874_s0.sdf