CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112038_s0 (13160)

Formula C₁₁H₉F₃N₂

MW 226.21

InChIKey FQMARIFLTAAEKA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 2.46368

PSA 35.82

MR 55.4967

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.81108

PM7_Total_Energy_ev -3241.7903

PM7_Electronic_Energy_ev -16932.274

PM7_Dipole_Debye 2.83988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.93

PM7_LUMO_Energy_ev -0.964

PM7_COSMO_Area_square_ang 232.5

PM7_COSMO_Volue_cubic_ang 246.71

PM7_Electron_Affinity_ev 0.964

PM7_Ionization_Energy_ev 9.93

PM7_Energy_Gap_ev 8.966

PM7_Global_Hardness_ev 4.483

PM7_Global_Softness_ev 0.2230649118893598

PM7_Chemical_Potential_ev -5.447

PM7_Electronigativity_ev 5.447

PM7_Back_Donation_Energy_ev -1.12075

PM7_Electrophilicity_ev 3.309146665179567

OPENEYE_Name (3~{R})-3-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-carbonitrile

SMILES C(#N)c1ccc2c(c1)CNC(C2)C(F)(F)F

Canonical_SMILES N#Cc1ccc2c(c1)CN[C@H](C2)C(F)(F)F

InChI 1/C11H9F3N2/c12-11(13,14)10-4-8-2-1-7(5-15)3-9(8)6-16-10/h1-3,10,16H,4,6H2

InChI_3D 1S/C11H9F3N2/c12-11(13,14)10-4-8-2-1-7(5-15)3-9(8)6-16-10/h1-3,10,16H,4,6H2/t10-/m1/s1

AuxInfo 1/0/N:2,3,4,8,1,9,5,6,7,10,11,14,15,16,12,13/E:(12,13,14)/rA:25cCCCCCCCCCCCNNFFFHHHHHHHHH/rB:;d2;;s1s2d4;s3;s4d6;s6;s7;s8;s10;t1;s9s10;s11;s11;s11;s2;s3;s4;s8;s8;s9;s9;s10;s13;/rC:-.8675,1.5063,0;;.8707,-.4993,0;.8707,1.5185,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.2055,.2877,0;-1.735,2.0038,0;3.4848,1.0014,0;5.0369,1.2734,0;5.374,-.698,0;6.1912,.4562,0;-.4326,-.2506,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.6487,-.4782,0;3.9191,1.2491,0;

Duplicates CHEMBL112038_s0;CHEMBL145518;CHEMBL344766

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112038_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112038_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112038_s0.sdf

Formula	C₁₁H₉F₃N₂
MW	226.21
InChIKey	FQMARIFLTAAEKA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	2.46368
PSA	35.82
MR	55.4967
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.81108
PM7_Total_Energy_ev	-3241.7903
PM7_Electronic_Energy_ev	-16932.274
PM7_Dipole_Debye	2.83988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.93
PM7_LUMO_Energy_ev	-0.964
PM7_COSMO_Area_square_ang	232.5
PM7_COSMO_Volue_cubic_ang	246.71
PM7_Electron_Affinity_ev	0.964
PM7_Ionization_Energy_ev	9.93
PM7_Energy_Gap_ev	8.966
PM7_Global_Hardness_ev	4.483
PM7_Global_Softness_ev	0.2230649118893598
PM7_Chemical_Potential_ev	-5.447
PM7_Electronigativity_ev	5.447
PM7_Back_Donation_Energy_ev	-1.12075
PM7_Electrophilicity_ev	3.309146665179567
OPENEYE_Name	(3~{R})-3-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-carbonitrile
SMILES	C(#N)c1ccc2c(c1)CNC(C2)C(F)(F)F
Canonical_SMILES	N#Cc1ccc2c(c1)CN[C@H](C2)C(F)(F)F
InChI	1/C11H9F3N2/c12-11(13,14)10-4-8-2-1-7(5-15)3-9(8)6-16-10/h1-3,10,16H,4,6H2
InChI_3D	1S/C11H9F3N2/c12-11(13,14)10-4-8-2-1-7(5-15)3-9(8)6-16-10/h1-3,10,16H,4,6H2/t10-/m1/s1
AuxInfo	1/0/N:2,3,4,8,1,9,5,6,7,10,11,14,15,16,12,13/E:(12,13,14)/rA:25cCCCCCCCCCCCNNFFFHHHHHHHHH/rB:;d2;;s1s2d4;s3;s4d6;s6;s7;s8;s10;t1;s9s10;s11;s11;s11;s2;s3;s4;s8;s8;s9;s9;s10;s13;/rC:-.8675,1.5063,0;;.8707,-.4993,0;.8707,1.5185,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.2055,.2877,0;-1.735,2.0038,0;3.4848,1.0014,0;5.0369,1.2734,0;5.374,-.698,0;6.1912,.4562,0;-.4326,-.2506,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.6487,-.4782,0;3.9191,1.2491,0;
Duplicates	CHEMBL112038_s0;CHEMBL145518;CHEMBL344766
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112038_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112038_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112038_s0.sdf