CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194994_s0 (2537655)

Formula C₁₂H₈F₅NO₂

MW 293.2

InChIKey USUZTGLQGQGBNU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 20

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 2.78

logP 2.8376

PSA 29.54

MR 61.616

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.59639

PM7_Total_Energy_ev -4686.20414

PM7_Electronic_Energy_ev -25647.57038

PM7_Dipole_Debye 5.59077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.694

PM7_LUMO_Energy_ev -1.259

PM7_COSMO_Area_square_ang 269.92

PM7_COSMO_Volue_cubic_ang 295.28

PM7_Electron_Affinity_ev 1.259

PM7_Ionization_Energy_ev 9.694

PM7_Energy_Gap_ev 8.435

PM7_Global_Hardness_ev 4.2175

PM7_Global_Softness_ev 0.23710729104919975

PM7_Chemical_Potential_ev -5.4765

PM7_Electronigativity_ev 5.4765

PM7_Back_Donation_Energy_ev -1.054375

PM7_Electrophilicity_ev 3.5556671310017784

OPENEYE_Name (2~{S})-1-(3,5-difluorophenyl)-2-(2,2,2-trifluoroethoxy)-2~{H}-pyrrol-5-one

SMILES c1c(cc(cc1F)F)N2C(=O)C=CC2OCC(F)(F)F

Canonical_SMILES Fc1cc(F)cc(c1)N1[C@@H](OCC(F)(F)F)C=CC1=O

InChI 1/C12H8F5NO2/c13-7-3-8(14)5-9(4-7)18-10(19)1-2-11(18)20-6-12(15,16)17/h1-5,11H,6H2

InChI_3D 1S/C12H8F5NO2/c13-7-3-8(14)5-9(4-7)18-10(19)1-2-11(18)20-6-12(15,16)17/h1-5,11H,6H2/t11-/m0/s1

AuxInfo 1/0/N:7,8,3,1,2,11,5,6,4,9,10,12,16,17,18,19,20,13,14,15/E:(4,5)(7,8)(13,14)(15,16,17)/rA:28cCCCCCCCCCCCCNOOFFFFFHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;s7;s8;;s11;s4s9s10;d9;s10s11;s5;s6;s12;s12;s12;s1;s2;s3;s7;s8;s10;s11;s11;/rC:1.3638,3.0452,0;-.3713,3.0451,0;.4961,4.5478,0;.4993,2.5426,0;1.3667,4.0452,0;-.3773,4.0503,0;;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;2.2334,4.544,0;-1.2434,4.5502,0;3.6435,-1.186,0;4.4601,.6397,0;4.9646,-.6815,0;1.7969,2.7952,0;-.8036,2.7938,0;.4975,5.0478,0;-.2944,-.4041,0;1.2949,-.4049,0;1.5638,1.3845,0;3.3431,.5916,0;2.9348,-.3213,0;

Duplicates CHEMBL5194994_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194994_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194994_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194994_s0.sdf

Formula	C₁₂H₈F₅NO₂
MW	293.2
InChIKey	USUZTGLQGQGBNU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	20
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	2.78
logP	2.8376
PSA	29.54
MR	61.616
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.59639
PM7_Total_Energy_ev	-4686.20414
PM7_Electronic_Energy_ev	-25647.57038
PM7_Dipole_Debye	5.59077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.694
PM7_LUMO_Energy_ev	-1.259
PM7_COSMO_Area_square_ang	269.92
PM7_COSMO_Volue_cubic_ang	295.28
PM7_Electron_Affinity_ev	1.259
PM7_Ionization_Energy_ev	9.694
PM7_Energy_Gap_ev	8.435
PM7_Global_Hardness_ev	4.2175
PM7_Global_Softness_ev	0.23710729104919975
PM7_Chemical_Potential_ev	-5.4765
PM7_Electronigativity_ev	5.4765
PM7_Back_Donation_Energy_ev	-1.054375
PM7_Electrophilicity_ev	3.5556671310017784
OPENEYE_Name	(2~{S})-1-(3,5-difluorophenyl)-2-(2,2,2-trifluoroethoxy)-2~{H}-pyrrol-5-one
SMILES	c1c(cc(cc1F)F)N2C(=O)C=CC2OCC(F)(F)F
Canonical_SMILES	Fc1cc(F)cc(c1)N1[C@@H](OCC(F)(F)F)C=CC1=O
InChI	1/C12H8F5NO2/c13-7-3-8(14)5-9(4-7)18-10(19)1-2-11(18)20-6-12(15,16)17/h1-5,11H,6H2
InChI_3D	1S/C12H8F5NO2/c13-7-3-8(14)5-9(4-7)18-10(19)1-2-11(18)20-6-12(15,16)17/h1-5,11H,6H2/t11-/m0/s1
AuxInfo	1/0/N:7,8,3,1,2,11,5,6,4,9,10,12,16,17,18,19,20,13,14,15/E:(4,5)(7,8)(13,14)(15,16,17)/rA:28cCCCCCCCCCCCCNOOFFFFFHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;s7;s8;;s11;s4s9s10;d9;s10s11;s5;s6;s12;s12;s12;s1;s2;s3;s7;s8;s10;s11;s11;/rC:1.3638,3.0452,0;-.3713,3.0451,0;.4961,4.5478,0;.4993,2.5426,0;1.3667,4.0452,0;-.3773,4.0503,0;;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;2.2334,4.544,0;-1.2434,4.5502,0;3.6435,-1.186,0;4.4601,.6397,0;4.9646,-.6815,0;1.7969,2.7952,0;-.8036,2.7938,0;.4975,5.0478,0;-.2944,-.4041,0;1.2949,-.4049,0;1.5638,1.3845,0;3.3431,.5916,0;2.9348,-.3213,0;
Duplicates	CHEMBL5194994_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194994_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194994_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194994_s0.sdf