CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195660 (2538394)

Formula C₁₆H₁₄F₃NO

MW 293.29

InChIKey IUJZTEUCYTYWAY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 4

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 4.09

logP 3.9109

PSA 20.31

MR 75.145

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.733

PM7_Total_Energy_ev -4032.84439

PM7_Electronic_Energy_ev -25841.75498

PM7_Dipole_Debye 3.79842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.699

PM7_LUMO_Energy_ev -0.646

PM7_COSMO_Area_square_ang 293.77

PM7_COSMO_Volue_cubic_ang 334.11

PM7_Electron_Affinity_ev 0.646

PM7_Ionization_Energy_ev 8.699

PM7_Energy_Gap_ev 8.053

PM7_Global_Hardness_ev 4.0265

PM7_Global_Softness_ev 0.2483546504408295

PM7_Chemical_Potential_ev -4.6725

PM7_Electronigativity_ev 4.6725

PM7_Back_Donation_Energy_ev -1.006625

PM7_Electrophilicity_ev 2.7110711846516824

OPENEYE_Name ~{N}-methyl-~{N}-phenyl-2-[2-(trifluoromethyl)phenyl]acetamide

SMILES c1ccc(cc1)N(C(=O)Cc2ccccc2C(F)(F)F)C

Canonical_SMILES O=C(N(c1ccccc1)C)Cc1ccccc1C(F)(F)F

InChI 1/C16H14F3NO/c1-20(13-8-3-2-4-9-13)15(21)11-12-7-5-6-10-14(12)16(17,18)19/h2-10H,11H2,1H3

InChI_3D 1S/C16H14F3NO/c1-20(13-8-3-2-4-9-13)15(21)11-12-7-5-6-10-14(12)16(17,18)19/h2-10H,11H2,1H3

AuxInfo 1/0/N:14,1,4,5,2,3,6,8,9,7,15,10,12,11,13,16,19,20,21,17,18/E:(3,4)(8,9)(17,18,19)/rA:35nCCCCCCCCCCCCCCCCNOFFFHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;s10s13;s11;s12s13s14;d13;s16;s16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;/rC:;-.006,7.7605,0;.8571,8.2655,0;-.8675,.4975,0;.8675,.4975,0;-.006,6.7604,0;1.7291,7.7655,0;-.8675,1.5027,0;.8675,1.5027,0;.866,6.2604,0;1.738,6.7604,0;0,2.0104,0;.866,3.5104,0;-.866,3.5104,0;.866,4.5104,0;2.6055,6.263,0;0,3.0104,0;1.7321,3.0104,0;3.1029,7.1305,0;2.108,5.3955,0;3.473,5.7655,0;0,-.5,0;-.4398,8.0092,0;.8549,8.7655,0;-1.3001,.2469,0;1.3001,.2469,0;-.4386,6.5098,0;2.1606,8.0181,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;.366,4.5104,0;1.366,4.5104,0;

Duplicates CHEMBL5195660

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195660.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195660.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195660.sdf

Formula	C₁₆H₁₄F₃NO
MW	293.29
InChIKey	IUJZTEUCYTYWAY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	4
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	4.09
logP	3.9109
PSA	20.31
MR	75.145
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.733
PM7_Total_Energy_ev	-4032.84439
PM7_Electronic_Energy_ev	-25841.75498
PM7_Dipole_Debye	3.79842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.699
PM7_LUMO_Energy_ev	-0.646
PM7_COSMO_Area_square_ang	293.77
PM7_COSMO_Volue_cubic_ang	334.11
PM7_Electron_Affinity_ev	0.646
PM7_Ionization_Energy_ev	8.699
PM7_Energy_Gap_ev	8.053
PM7_Global_Hardness_ev	4.0265
PM7_Global_Softness_ev	0.2483546504408295
PM7_Chemical_Potential_ev	-4.6725
PM7_Electronigativity_ev	4.6725
PM7_Back_Donation_Energy_ev	-1.006625
PM7_Electrophilicity_ev	2.7110711846516824
OPENEYE_Name	~{N}-methyl-~{N}-phenyl-2-[2-(trifluoromethyl)phenyl]acetamide
SMILES	c1ccc(cc1)N(C(=O)Cc2ccccc2C(F)(F)F)C
Canonical_SMILES	O=C(N(c1ccccc1)C)Cc1ccccc1C(F)(F)F
InChI	1/C16H14F3NO/c1-20(13-8-3-2-4-9-13)15(21)11-12-7-5-6-10-14(12)16(17,18)19/h2-10H,11H2,1H3
InChI_3D	1S/C16H14F3NO/c1-20(13-8-3-2-4-9-13)15(21)11-12-7-5-6-10-14(12)16(17,18)19/h2-10H,11H2,1H3
AuxInfo	1/0/N:14,1,4,5,2,3,6,8,9,7,15,10,12,11,13,16,19,20,21,17,18/E:(3,4)(8,9)(17,18,19)/rA:35nCCCCCCCCCCCCCCCCNOFFFHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;s10s13;s11;s12s13s14;d13;s16;s16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;/rC:;-.006,7.7605,0;.8571,8.2655,0;-.8675,.4975,0;.8675,.4975,0;-.006,6.7604,0;1.7291,7.7655,0;-.8675,1.5027,0;.8675,1.5027,0;.866,6.2604,0;1.738,6.7604,0;0,2.0104,0;.866,3.5104,0;-.866,3.5104,0;.866,4.5104,0;2.6055,6.263,0;0,3.0104,0;1.7321,3.0104,0;3.1029,7.1305,0;2.108,5.3955,0;3.473,5.7655,0;0,-.5,0;-.4398,8.0092,0;.8549,8.7655,0;-1.3001,.2469,0;1.3001,.2469,0;-.4386,6.5098,0;2.1606,8.0181,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;.366,4.5104,0;1.366,4.5104,0;
Duplicates	CHEMBL5195660
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195660.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195660.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195660.sdf