CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195156 (108353)

Formula C₁₁H₁₀F₃NO

MW 229.21

InChIKey LAJKVKMHNNEDGG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 2.8972

PSA 20.31

MR 56.286

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.26577

PM7_Total_Energy_ev -3365.37052

PM7_Electronic_Energy_ev -17685.64954

PM7_Dipole_Debye 3.528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.181

PM7_LUMO_Energy_ev -0.692

PM7_COSMO_Area_square_ang 234.47

PM7_COSMO_Volue_cubic_ang 249.02

PM7_Electron_Affinity_ev 0.692

PM7_Ionization_Energy_ev 9.181

PM7_Energy_Gap_ev 8.489

PM7_Global_Hardness_ev 4.2445

PM7_Global_Softness_ev 0.23559901048415596

PM7_Chemical_Potential_ev -4.9365

PM7_Electronigativity_ev 4.9365

PM7_Back_Donation_Energy_ev -1.061125

PM7_Electrophilicity_ev 2.8706599422782424

OPENEYE_Name 1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

SMILES c1cc(cc(c1)N2C(=O)CCC2)C(F)(F)F

Canonical_SMILES O=C1CCCN1c1cccc(c1)C(F)(F)F

InChI 1/C11H10F3NO/c12-11(13,14)8-3-1-4-9(7-8)15-6-2-5-10(15)16/h1,3-4,7H,2,5-6H2

InChI_3D 1S/C11H10F3NO/c12-11(13,14)8-3-1-4-9(7-8)15-6-2-5-10(15)16/h1,3-4,7H,2,5-6H2

AuxInfo 1/0/N:1,9,2,3,8,10,4,5,6,7,11,14,15,16,12,13/E:(12,13,14)/rA:26nCCCCCCCCCCCNOFFFHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s8;s9;s5;s6s7s10;d7;s11;s11;s11;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;/rC:1.3645,4.0568,0;.4962,4.553,0;1.366,3.0516,0;-.369,3.049,0;-.3705,4.0542,0;.4993,2.5426,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;-1.2366,4.5541,0;.5008,1.5426,0;-1.2577,1.2604,0;-1.7365,3.688,0;-.7367,5.4202,0;-2.1027,5.054,0;1.7967,4.3081,0;.4954,5.053,0;1.8001,2.8036,0;-.8024,2.7996,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;

Duplicates ChEBI195156

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195156.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195156.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195156.sdf

Formula	C₁₁H₁₀F₃NO
MW	229.21
InChIKey	LAJKVKMHNNEDGG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	2.8972
PSA	20.31
MR	56.286
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.26577
PM7_Total_Energy_ev	-3365.37052
PM7_Electronic_Energy_ev	-17685.64954
PM7_Dipole_Debye	3.528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.181
PM7_LUMO_Energy_ev	-0.692
PM7_COSMO_Area_square_ang	234.47
PM7_COSMO_Volue_cubic_ang	249.02
PM7_Electron_Affinity_ev	0.692
PM7_Ionization_Energy_ev	9.181
PM7_Energy_Gap_ev	8.489
PM7_Global_Hardness_ev	4.2445
PM7_Global_Softness_ev	0.23559901048415596
PM7_Chemical_Potential_ev	-4.9365
PM7_Electronigativity_ev	4.9365
PM7_Back_Donation_Energy_ev	-1.061125
PM7_Electrophilicity_ev	2.8706599422782424
OPENEYE_Name	1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILES	c1cc(cc(c1)N2C(=O)CCC2)C(F)(F)F
Canonical_SMILES	O=C1CCCN1c1cccc(c1)C(F)(F)F
InChI	1/C11H10F3NO/c12-11(13,14)8-3-1-4-9(7-8)15-6-2-5-10(15)16/h1,3-4,7H,2,5-6H2
InChI_3D	1S/C11H10F3NO/c12-11(13,14)8-3-1-4-9(7-8)15-6-2-5-10(15)16/h1,3-4,7H,2,5-6H2
AuxInfo	1/0/N:1,9,2,3,8,10,4,5,6,7,11,14,15,16,12,13/E:(12,13,14)/rA:26nCCCCCCCCCCCNOFFFHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s8;s9;s5;s6s7s10;d7;s11;s11;s11;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;/rC:1.3645,4.0568,0;.4962,4.553,0;1.366,3.0516,0;-.369,3.049,0;-.3705,4.0542,0;.4993,2.5426,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;-1.2366,4.5541,0;.5008,1.5426,0;-1.2577,1.2604,0;-1.7365,3.688,0;-.7367,5.4202,0;-2.1027,5.054,0;1.7967,4.3081,0;.4954,5.053,0;1.8001,2.8036,0;-.8024,2.7996,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;
Duplicates	ChEBI195156
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195156.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195156.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195156.sdf