CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104510 (4689)

Formula C₁₃H₁₄F₃NO₂

MW 273.26

InChIKey KAHHHNFAHOXGRZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 2.7565

PSA 37.38

MR 63.9625

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.21097

PM7_Total_Energy_ev -3960.39846

PM7_Electronic_Energy_ev -22471.85677

PM7_Dipole_Debye 4.48437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.361

PM7_LUMO_Energy_ev -1.13

PM7_COSMO_Area_square_ang 292.02

PM7_COSMO_Volue_cubic_ang 313.22

PM7_Electron_Affinity_ev 1.13

PM7_Ionization_Energy_ev 9.361

PM7_Energy_Gap_ev 8.231

PM7_Global_Hardness_ev 4.1155

PM7_Global_Softness_ev 0.2429838415745353

PM7_Chemical_Potential_ev -5.2455

PM7_Electronigativity_ev 5.2455

PM7_Back_Donation_Energy_ev -1.028875

PM7_Electrophilicity_ev 3.342883033653262

OPENEYE_Name ~{N},~{N}-dimethyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanamide

SMILES c1cc(cc(c1)C(F)(F)F)C(=O)CCC(=O)N(C)C

Canonical_SMILES O=C(N(C)C)CCC(=O)c1cccc(c1)C(F)(F)F

InChI 1/C13H14F3NO2/c1-17(2)12(19)7-6-11(18)9-4-3-5-10(8-9)13(14,15)16/h3-5,8H,6-7H2,1-2H3

InChI_3D 1S/C13H14F3NO2/c1-17(2)12(19)7-6-11(18)9-4-3-5-10(8-9)13(14,15)16/h3-5,8H,6-7H2,1-2H3

AuxInfo 1/0/N:9,10,1,2,3,11,12,4,5,6,7,8,13,17,18,19,14,15,16/E:(1,2)(14,15,16)/rA:33nCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;;s7;s8s11;s6;s8s9s10;d7;d8;s13;s13;s13;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;1.7284,-3.0038,0;3.4605,-3.0063,0;2.5923,-4.505,0;1.7313,-1.0038,0;1.7299,-2.0038,0;0,3.0104,0;2.5937,-3.505,0;2.5995,.495,0;.8617,-3.5025,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7099,-3.4396,0;3.2111,-2.5729,0;3.8939,-2.7569,0;3.0923,-4.5057,0;2.0923,-4.5043,0;2.5916,-5.005,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.2299,-2.003,0;2.2299,-2.0045,0;

Duplicates CHEMBL104510

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104510.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104510.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104510.sdf

Formula	C₁₃H₁₄F₃NO₂
MW	273.26
InChIKey	KAHHHNFAHOXGRZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	2.7565
PSA	37.38
MR	63.9625
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.21097
PM7_Total_Energy_ev	-3960.39846
PM7_Electronic_Energy_ev	-22471.85677
PM7_Dipole_Debye	4.48437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.361
PM7_LUMO_Energy_ev	-1.13
PM7_COSMO_Area_square_ang	292.02
PM7_COSMO_Volue_cubic_ang	313.22
PM7_Electron_Affinity_ev	1.13
PM7_Ionization_Energy_ev	9.361
PM7_Energy_Gap_ev	8.231
PM7_Global_Hardness_ev	4.1155
PM7_Global_Softness_ev	0.2429838415745353
PM7_Chemical_Potential_ev	-5.2455
PM7_Electronigativity_ev	5.2455
PM7_Back_Donation_Energy_ev	-1.028875
PM7_Electrophilicity_ev	3.342883033653262
OPENEYE_Name	~{N},~{N}-dimethyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanamide
SMILES	c1cc(cc(c1)C(F)(F)F)C(=O)CCC(=O)N(C)C
Canonical_SMILES	O=C(N(C)C)CCC(=O)c1cccc(c1)C(F)(F)F
InChI	1/C13H14F3NO2/c1-17(2)12(19)7-6-11(18)9-4-3-5-10(8-9)13(14,15)16/h3-5,8H,6-7H2,1-2H3
InChI_3D	1S/C13H14F3NO2/c1-17(2)12(19)7-6-11(18)9-4-3-5-10(8-9)13(14,15)16/h3-5,8H,6-7H2,1-2H3
AuxInfo	1/0/N:9,10,1,2,3,11,12,4,5,6,7,8,13,17,18,19,14,15,16/E:(1,2)(14,15,16)/rA:33nCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;;s7;s8s11;s6;s8s9s10;d7;d8;s13;s13;s13;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;1.7284,-3.0038,0;3.4605,-3.0063,0;2.5923,-4.505,0;1.7313,-1.0038,0;1.7299,-2.0038,0;0,3.0104,0;2.5937,-3.505,0;2.5995,.495,0;.8617,-3.5025,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7099,-3.4396,0;3.2111,-2.5729,0;3.8939,-2.7569,0;3.0923,-4.5057,0;2.0923,-4.5043,0;2.5916,-5.005,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.2299,-2.003,0;2.2299,-2.0045,0;
Duplicates	CHEMBL104510
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104510.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104510.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104510.sdf