CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111673 (12739)

Formula C₁₅H₁₄F₃NO₂

MW 297.28

InChIKey NLWJGWWOFSCPLK-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 3.4603

PSA 38.33

MR 73.0197

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.3302

PM7_Total_Energy_ev -4205.24289

PM7_Electronic_Energy_ev -25772.07763

PM7_Dipole_Debye 4.99356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.606

PM7_LUMO_Energy_ev -0.941

PM7_COSMO_Area_square_ang 297.26

PM7_COSMO_Volue_cubic_ang 336.13

PM7_Electron_Affinity_ev 0.941

PM7_Ionization_Energy_ev 8.606

PM7_Energy_Gap_ev 7.665

PM7_Global_Hardness_ev 3.8325

PM7_Global_Softness_ev 0.2609262883235486

PM7_Chemical_Potential_ev -4.7735

PM7_Electronigativity_ev 4.7735

PM7_Back_Donation_Energy_ev -0.958125

PM7_Electrophilicity_ev 2.972772635355512

OPENEYE_Name 2,2,2-trifluoro-~{N}-[2-(6-methoxy-1-naphthyl)ethyl]acetamide

SMILES c1cc2cc(ccc2c(c1)CCNC(=O)C(F)(F)F)OC

Canonical_SMILES COc1ccc2c(c1)cccc2CCNC(=O)C(F)(F)F

InChI 1/C15H14F3NO2/c1-21-12-5-6-13-10(3-2-4-11(13)9-12)7-8-19-14(20)15(16,17)18/h2-6,9H,7-8H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C15H14F3NO2/c1-21-12-5-6-13-10(3-2-4-11(13)9-12)7-8-19-14(20)15(16,17)18/h2-6,9H,7-8H2,1H3,(H,19,20)

AuxInfo 1/1/N:12,1,4,2,5,3,13,14,6,9,7,10,8,11,15,19,20,21,16,17,18/E:(16,17,18)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s6;s3d7;d4s8;s5d6;;;s9;s13;s11;s11s14;d11;s10s12;s15;s15;s15;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s14;s16;/rC:0,1.0057,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4748,.0022,0;2.6012,1.5124,0;1.7358,1.0057,0;1.7371,0,0;.8679,-.4978,0;3.4735,1.0079,0;1.7328,-3.9981,0;5.2056,1.0084,0;.8676,-1.4978,0;.8673,-2.4978,0;1.7325,-4.9981,0;.8669,-3.4978,0;2.599,-3.4984,0;4.3394,1.5081,0;2.7325,-4.9984,0;.7325,-4.9978,0;1.7321,-5.9981,0;-.4337,1.2544,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9078,-.2479,0;2.5999,2.0124,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;1.3676,-1.498,0;.3676,-1.4976,0;1.3673,-2.498,0;.3673,-2.4976,0;.4338,-3.7477,0;

Duplicates CHEMBL111673

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111673.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111673.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111673.sdf

Formula	C₁₅H₁₄F₃NO₂
MW	297.28
InChIKey	NLWJGWWOFSCPLK-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	3.4603
PSA	38.33
MR	73.0197
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.3302
PM7_Total_Energy_ev	-4205.24289
PM7_Electronic_Energy_ev	-25772.07763
PM7_Dipole_Debye	4.99356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.606
PM7_LUMO_Energy_ev	-0.941
PM7_COSMO_Area_square_ang	297.26
PM7_COSMO_Volue_cubic_ang	336.13
PM7_Electron_Affinity_ev	0.941
PM7_Ionization_Energy_ev	8.606
PM7_Energy_Gap_ev	7.665
PM7_Global_Hardness_ev	3.8325
PM7_Global_Softness_ev	0.2609262883235486
PM7_Chemical_Potential_ev	-4.7735
PM7_Electronigativity_ev	4.7735
PM7_Back_Donation_Energy_ev	-0.958125
PM7_Electrophilicity_ev	2.972772635355512
OPENEYE_Name	2,2,2-trifluoro-~{N}-[2-(6-methoxy-1-naphthyl)ethyl]acetamide
SMILES	c1cc2cc(ccc2c(c1)CCNC(=O)C(F)(F)F)OC
Canonical_SMILES	COc1ccc2c(c1)cccc2CCNC(=O)C(F)(F)F
InChI	1/C15H14F3NO2/c1-21-12-5-6-13-10(3-2-4-11(13)9-12)7-8-19-14(20)15(16,17)18/h2-6,9H,7-8H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C15H14F3NO2/c1-21-12-5-6-13-10(3-2-4-11(13)9-12)7-8-19-14(20)15(16,17)18/h2-6,9H,7-8H2,1H3,(H,19,20)
AuxInfo	1/1/N:12,1,4,2,5,3,13,14,6,9,7,10,8,11,15,19,20,21,16,17,18/E:(16,17,18)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s6;s3d7;d4s8;s5d6;;;s9;s13;s11;s11s14;d11;s10s12;s15;s15;s15;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s14;s16;/rC:0,1.0057,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4748,.0022,0;2.6012,1.5124,0;1.7358,1.0057,0;1.7371,0,0;.8679,-.4978,0;3.4735,1.0079,0;1.7328,-3.9981,0;5.2056,1.0084,0;.8676,-1.4978,0;.8673,-2.4978,0;1.7325,-4.9981,0;.8669,-3.4978,0;2.599,-3.4984,0;4.3394,1.5081,0;2.7325,-4.9984,0;.7325,-4.9978,0;1.7321,-5.9981,0;-.4337,1.2544,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9078,-.2479,0;2.5999,2.0124,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;1.3676,-1.498,0;.3676,-1.4976,0;1.3673,-2.498,0;.3673,-2.4976,0;.4338,-3.7477,0;
Duplicates	CHEMBL111673
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111673.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111673.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111673.sdf