CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100863_p0 (904)

Formula C₁₃H₁₄F₃N

MW 241.26

InChIKey PIBQWNKYAGXQHF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 3.3622

PSA 3.24

MR 65.46

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.99572

PM7_Total_Energy_ev -3368.99036

PM7_Electronic_Energy_ev -19914.19053

PM7_Dipole_Debye 1.40624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.746

PM7_LUMO_Energy_ev -0.603

PM7_COSMO_Area_square_ang 249.17

PM7_COSMO_Volue_cubic_ang 281.89

PM7_Electron_Affinity_ev 0.603

PM7_Ionization_Energy_ev 8.746

PM7_Energy_Gap_ev 8.143

PM7_Global_Hardness_ev 4.0715

PM7_Global_Softness_ev 0.24560972614515536

PM7_Chemical_Potential_ev -4.6745

PM7_Electronigativity_ev 4.6745

PM7_Back_Donation_Energy_ev -1.017875

PM7_Electrophilicity_ev 2.683402953456957

OPENEYE_Name (1~{R})-1-methyl-4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2~{H}-pyridine

SMILES c1ccc(c(c1)C2=CCN(CC2)C)C(F)(F)F

Canonical_SMILES CN1CCC(=CC1)c1ccccc1C(F)(F)F

InChI 1/C13H14F3N/c1-17-8-6-10(7-9-17)11-4-2-3-5-12(11)13(14,15)16/h2-6H,7-9H2,1H3

InChI_3D 1S/C13H14F3N/c1-17-8-6-10(7-9-17)11-4-2-3-5-12(11)13(14,15)16/h2-6H,7-9H2,1H3

AuxInfo 1/0/N:12,1,2,3,4,7,10,9,11,8,5,6,13,15,16,17,14/E:(14,15,16)/rA:31cCCCCCCCCCCCCCNFFFHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;s7;s8;s10;;s6;s9s11s12;s13;s13;s13;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:.8721,-3.2501,0;.0089,-3.7551,0;.872,-2.25,0;-.8631,-3.2551,0;0,-1.75,0;-.872,-2.25,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,3.0104,0;-1.7395,-1.7526,0;0,2.0104,0;-2.2369,-2.6201,0;-1.242,-.8851,0;-2.607,-1.2551,0;1.3058,-3.4988,0;.0111,-4.2551,0;1.3046,-1.9994,0;-1.2946,-3.5077,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;

Duplicates CHEMBL100863_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100863_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100863_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100863_p0.sdf

Formula	C₁₃H₁₄F₃N
MW	241.26
InChIKey	PIBQWNKYAGXQHF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	3.3622
PSA	3.24
MR	65.46
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.99572
PM7_Total_Energy_ev	-3368.99036
PM7_Electronic_Energy_ev	-19914.19053
PM7_Dipole_Debye	1.40624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.746
PM7_LUMO_Energy_ev	-0.603
PM7_COSMO_Area_square_ang	249.17
PM7_COSMO_Volue_cubic_ang	281.89
PM7_Electron_Affinity_ev	0.603
PM7_Ionization_Energy_ev	8.746
PM7_Energy_Gap_ev	8.143
PM7_Global_Hardness_ev	4.0715
PM7_Global_Softness_ev	0.24560972614515536
PM7_Chemical_Potential_ev	-4.6745
PM7_Electronigativity_ev	4.6745
PM7_Back_Donation_Energy_ev	-1.017875
PM7_Electrophilicity_ev	2.683402953456957
OPENEYE_Name	(1~{R})-1-methyl-4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2~{H}-pyridine
SMILES	c1ccc(c(c1)C2=CCN(CC2)C)C(F)(F)F
Canonical_SMILES	CN1CCC(=CC1)c1ccccc1C(F)(F)F
InChI	1/C13H14F3N/c1-17-8-6-10(7-9-17)11-4-2-3-5-12(11)13(14,15)16/h2-6H,7-9H2,1H3
InChI_3D	1S/C13H14F3N/c1-17-8-6-10(7-9-17)11-4-2-3-5-12(11)13(14,15)16/h2-6H,7-9H2,1H3
AuxInfo	1/0/N:12,1,2,3,4,7,10,9,11,8,5,6,13,15,16,17,14/E:(14,15,16)/rA:31cCCCCCCCCCCCCCNFFFHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;s7;s8;s10;;s6;s9s11s12;s13;s13;s13;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:.8721,-3.2501,0;.0089,-3.7551,0;.872,-2.25,0;-.8631,-3.2551,0;0,-1.75,0;-.872,-2.25,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,3.0104,0;-1.7395,-1.7526,0;0,2.0104,0;-2.2369,-2.6201,0;-1.242,-.8851,0;-2.607,-1.2551,0;1.3058,-3.4988,0;.0111,-4.2551,0;1.3046,-1.9994,0;-1.2946,-3.5077,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;
Duplicates	CHEMBL100863_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100863_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100863_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100863_p0.sdf