CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104508 (4686)

Formula C₁₄H₁₆F₃NO₂

MW 287.29

InChIKey FLLVDZGNRXKCEM-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 3.5838

PSA 46.17

MR 68.6752

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.77921

PM7_Total_Energy_ev -4110.81686

PM7_Electronic_Energy_ev -24076.43236

PM7_Dipole_Debye 4.13817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.851

PM7_LUMO_Energy_ev -1.153

PM7_COSMO_Area_square_ang 312.89

PM7_COSMO_Volue_cubic_ang 336.23

PM7_Electron_Affinity_ev 1.153

PM7_Ionization_Energy_ev 9.851

PM7_Energy_Gap_ev 8.698

PM7_Global_Hardness_ev 4.349

PM7_Global_Softness_ev 0.22993791676247413

PM7_Chemical_Potential_ev -5.502

PM7_Electronigativity_ev 5.502

PM7_Back_Donation_Energy_ev -1.08725

PM7_Electrophilicity_ev 3.480340767992642

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

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

Canonical_SMILES CC(NC(=O)CCC(=O)c1cccc(c1)C(F)(F)F)C

InChI 1/C14H16F3NO2/c1-9(2)18-13(20)7-6-12(19)10-4-3-5-11(8-10)14(15,16)17/h3-5,8-9H,6-7H2,1-2H3,(H,18,20)/f/h18H

InChI_3D 1S/C14H16F3NO2/c1-9(2)18-13(20)7-6-12(19)10-4-3-5-11(8-10)14(15,16)17/h3-5,8-9H,6-7H2,1-2H3,(H,18,20)

AuxInfo 1/1/N:9,10,1,2,3,11,12,4,13,5,6,7,8,14,18,19,20,15,16,17/E:(1,2)(15,16,17)/F:m/E:m/rA:36nCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;;s7;s8s11;s9s10;s6;s8s13;d7;d8;s14;s14;s14;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.3818,-.3797,0;2.3774,-3.3797,0;2.2413,-4.8795,0;4.2413,-4.8824,0;2.3803,-1.3797,0;2.3789,-2.3797,0;3.2413,-4.8809,0;0,3.0104,0;3.2427,-3.8809,0;3.2485,.119,0;1.5107,-3.8784,0;-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;2.2405,-5.3795,0;2.242,-4.3795,0;1.7413,-4.8788,0;4.242,-4.3824,0;4.2405,-5.3824,0;4.7413,-4.8831,0;1.8803,-1.379,0;2.8803,-1.3804,0;1.8789,-2.379,0;2.8789,-2.3804,0;3.2405,-5.3809,0;3.6761,-3.6316,0;

Duplicates CHEMBL104508

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104508.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104508.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104508.sdf

Formula	C₁₄H₁₆F₃NO₂
MW	287.29
InChIKey	FLLVDZGNRXKCEM-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	3.5838
PSA	46.17
MR	68.6752
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.77921
PM7_Total_Energy_ev	-4110.81686
PM7_Electronic_Energy_ev	-24076.43236
PM7_Dipole_Debye	4.13817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.851
PM7_LUMO_Energy_ev	-1.153
PM7_COSMO_Area_square_ang	312.89
PM7_COSMO_Volue_cubic_ang	336.23
PM7_Electron_Affinity_ev	1.153
PM7_Ionization_Energy_ev	9.851
PM7_Energy_Gap_ev	8.698
PM7_Global_Hardness_ev	4.349
PM7_Global_Softness_ev	0.22993791676247413
PM7_Chemical_Potential_ev	-5.502
PM7_Electronigativity_ev	5.502
PM7_Back_Donation_Energy_ev	-1.08725
PM7_Electrophilicity_ev	3.480340767992642
OPENEYE_Name	~{N}-isopropyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanamide
SMILES	c1cc(cc(c1)C(F)(F)F)C(=O)CCC(=O)NC(C)C
Canonical_SMILES	CC(NC(=O)CCC(=O)c1cccc(c1)C(F)(F)F)C
InChI	1/C14H16F3NO2/c1-9(2)18-13(20)7-6-12(19)10-4-3-5-11(8-10)14(15,16)17/h3-5,8-9H,6-7H2,1-2H3,(H,18,20)/f/h18H
InChI_3D	1S/C14H16F3NO2/c1-9(2)18-13(20)7-6-12(19)10-4-3-5-11(8-10)14(15,16)17/h3-5,8-9H,6-7H2,1-2H3,(H,18,20)
AuxInfo	1/1/N:9,10,1,2,3,11,12,4,13,5,6,7,8,14,18,19,20,15,16,17/E:(1,2)(15,16,17)/F:m/E:m/rA:36nCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;;s7;s8s11;s9s10;s6;s8s13;d7;d8;s14;s14;s14;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.3818,-.3797,0;2.3774,-3.3797,0;2.2413,-4.8795,0;4.2413,-4.8824,0;2.3803,-1.3797,0;2.3789,-2.3797,0;3.2413,-4.8809,0;0,3.0104,0;3.2427,-3.8809,0;3.2485,.119,0;1.5107,-3.8784,0;-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;2.2405,-5.3795,0;2.242,-4.3795,0;1.7413,-4.8788,0;4.242,-4.3824,0;4.2405,-5.3824,0;4.7413,-4.8831,0;1.8803,-1.379,0;2.8803,-1.3804,0;1.8789,-2.379,0;2.8789,-2.3804,0;3.2405,-5.3809,0;3.6761,-3.6316,0;
Duplicates	CHEMBL104508
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104508.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104508.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104508.sdf