CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106492_s0 (6848)

Formula C₁₁H₁₀F₃NO₂

MW 245.21

InChIKey AVRJMHGSIAZZQT-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

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 1.83

logP 2.0893

PSA 49.33

MR 56.6785

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.90145

PM7_Total_Energy_ev -3660.92455

PM7_Electronic_Energy_ev -19894.62487

PM7_Dipole_Debye 1.42245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.514

PM7_LUMO_Energy_ev -0.96

PM7_COSMO_Area_square_ang 241.02

PM7_COSMO_Volue_cubic_ang 261.57

PM7_Electron_Affinity_ev 0.96

PM7_Ionization_Energy_ev 10.514

PM7_Energy_Gap_ev 9.554

PM7_Global_Hardness_ev 4.777

PM7_Global_Softness_ev 0.20933640360058614

PM7_Chemical_Potential_ev -5.737

PM7_Electronigativity_ev 5.737

PM7_Back_Donation_Energy_ev -1.19425

PM7_Electrophilicity_ev 3.44496221477915

OPENEYE_Name (5~{R})-5-hydroxy-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

SMILES c1cc(cc(c1)C(F)(F)F)C2(CCC(=O)N2)O

Canonical_SMILES O=C1CC[C@@](N1)(O)c1cccc(c1)C(F)(F)F

InChI 1/C11H10F3NO2/c12-11(13,14)8-3-1-2-7(6-8)10(17)5-4-9(16)15-10/h1-3,6,17H,4-5H2,(H,15,16)/f/h15H

InChI_3D 1S/C11H10F3NO2/c12-11(13,14)8-3-1-2-7(6-8)10(17)5-4-9(16)15-10/h1-3,6,17H,4-5H2,(H,15,16)/t10-/m1/s1

AuxInfo 1/1/N:1,2,3,8,9,4,5,6,7,10,11,15,16,17,12,13,14/E:(12,13,14)/F:m/E:m/rA:27cCCCCCCCCCCCNOOFFFHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s8;s5s9;s6;s7s10;d7;s10;s11;s11;s11;s1;s2;s3;s4;s8;s8;s9;s9;s12;s14;/rC:2.1892,4.2014,0;1.6921,3.3337,0;3.1944,4.2018,0;3.1951,2.4668,0;2.1899,2.4664,0;3.7025,3.3345,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;4.7025,3.3349,0;.5008,1.5426,0;-1.2577,1.2604,0;2.9108,.2372,0;4.7021,4.3349,0;4.7029,2.3349,0;5.7025,3.3353,0;1.9384,4.634,0;1.1921,3.3335,0;3.443,4.6356,0;3.444,2.0331,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;.5,2.0426,0;2.9622,-.2601,0;

Duplicates CHEMBL106492_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106492_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106492_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106492_s0.sdf

Formula	C₁₁H₁₀F₃NO₂
MW	245.21
InChIKey	AVRJMHGSIAZZQT-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
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	1.83
logP	2.0893
PSA	49.33
MR	56.6785
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.90145
PM7_Total_Energy_ev	-3660.92455
PM7_Electronic_Energy_ev	-19894.62487
PM7_Dipole_Debye	1.42245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.514
PM7_LUMO_Energy_ev	-0.96
PM7_COSMO_Area_square_ang	241.02
PM7_COSMO_Volue_cubic_ang	261.57
PM7_Electron_Affinity_ev	0.96
PM7_Ionization_Energy_ev	10.514
PM7_Energy_Gap_ev	9.554
PM7_Global_Hardness_ev	4.777
PM7_Global_Softness_ev	0.20933640360058614
PM7_Chemical_Potential_ev	-5.737
PM7_Electronigativity_ev	5.737
PM7_Back_Donation_Energy_ev	-1.19425
PM7_Electrophilicity_ev	3.44496221477915
OPENEYE_Name	(5~{R})-5-hydroxy-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILES	c1cc(cc(c1)C(F)(F)F)C2(CCC(=O)N2)O
Canonical_SMILES	O=C1CC[C@@](N1)(O)c1cccc(c1)C(F)(F)F
InChI	1/C11H10F3NO2/c12-11(13,14)8-3-1-2-7(6-8)10(17)5-4-9(16)15-10/h1-3,6,17H,4-5H2,(H,15,16)/f/h15H
InChI_3D	1S/C11H10F3NO2/c12-11(13,14)8-3-1-2-7(6-8)10(17)5-4-9(16)15-10/h1-3,6,17H,4-5H2,(H,15,16)/t10-/m1/s1
AuxInfo	1/1/N:1,2,3,8,9,4,5,6,7,10,11,15,16,17,12,13,14/E:(12,13,14)/F:m/E:m/rA:27cCCCCCCCCCCCNOOFFFHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s8;s5s9;s6;s7s10;d7;s10;s11;s11;s11;s1;s2;s3;s4;s8;s8;s9;s9;s12;s14;/rC:2.1892,4.2014,0;1.6921,3.3337,0;3.1944,4.2018,0;3.1951,2.4668,0;2.1899,2.4664,0;3.7025,3.3345,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;4.7025,3.3349,0;.5008,1.5426,0;-1.2577,1.2604,0;2.9108,.2372,0;4.7021,4.3349,0;4.7029,2.3349,0;5.7025,3.3353,0;1.9384,4.634,0;1.1921,3.3335,0;3.443,4.6356,0;3.444,2.0331,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;.5,2.0426,0;2.9622,-.2601,0;
Duplicates	CHEMBL106492_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106492_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106492_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106492_s0.sdf