CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100863_p7 (905)

Formula C₁₃H₁₅F₃N

MW 242.27

InChIKey PIBQWNKYAGXQHF-CBIIDRMGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 3.5764

PSA 4.44

MR 66.4227

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.58156

PM7_Total_Energy_ev -3376.17074

PM7_Electronic_Energy_ev -20315.90941

PM7_Dipole_Debye 14.11384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.984

PM7_LUMO_Energy_ev -3.989

PM7_COSMO_Area_square_ang 250.89

PM7_COSMO_Volue_cubic_ang 285.68

PM7_Electron_Affinity_ev 3.989

PM7_Ionization_Energy_ev 12.984

PM7_Energy_Gap_ev 8.995

PM7_Global_Hardness_ev 4.4975

PM7_Global_Softness_ev 0.22234574763757642

PM7_Chemical_Potential_ev -8.4865

PM7_Electronigativity_ev 8.4865

PM7_Back_Donation_Energy_ev -1.124375

PM7_Electrophilicity_ev 8.00674622012229

OPENEYE_Name (1~{R})-1-methyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridin-1-ium

SMILES c1ccc(c(c1)C2=CC[NH+](CC2)C)C(F)(F)F

Canonical_SMILES C[N@@H+]1CCC(=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/p+1/fC13H15F3N/h17H/q+1

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/p+1

AuxInfo 1/1/N:12,1,2,3,4,7,10,9,11,8,5,6,13,15,16,17,14/E:(14,15,16)/F:m/E:m/rA:32cCCCCCCCCCCCCCN+FFFHHHHHHHHHHHHHHH/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;s14;/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;-1.1275,3.3488,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.3221,2.3928,0;

Duplicates CHEMBL100863_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100863_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100863_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100863_p7.sdf

Formula	C₁₃H₁₅F₃N
MW	242.27
InChIKey	PIBQWNKYAGXQHF-CBIIDRMGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	3.5764
PSA	4.44
MR	66.4227
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.58156
PM7_Total_Energy_ev	-3376.17074
PM7_Electronic_Energy_ev	-20315.90941
PM7_Dipole_Debye	14.11384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.984
PM7_LUMO_Energy_ev	-3.989
PM7_COSMO_Area_square_ang	250.89
PM7_COSMO_Volue_cubic_ang	285.68
PM7_Electron_Affinity_ev	3.989
PM7_Ionization_Energy_ev	12.984
PM7_Energy_Gap_ev	8.995
PM7_Global_Hardness_ev	4.4975
PM7_Global_Softness_ev	0.22234574763757642
PM7_Chemical_Potential_ev	-8.4865
PM7_Electronigativity_ev	8.4865
PM7_Back_Donation_Energy_ev	-1.124375
PM7_Electrophilicity_ev	8.00674622012229
OPENEYE_Name	(1~{R})-1-methyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridin-1-ium
SMILES	c1ccc(c(c1)C2=CC[NH+](CC2)C)C(F)(F)F
Canonical_SMILES	C[N@@H+]1CCC(=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/p+1/fC13H15F3N/h17H/q+1
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/p+1
AuxInfo	1/1/N:12,1,2,3,4,7,10,9,11,8,5,6,13,15,16,17,14/E:(14,15,16)/F:m/E:m/rA:32cCCCCCCCCCCCCCN+FFFHHHHHHHHHHHHHHH/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;s14;/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;-1.1275,3.3488,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.3221,2.3928,0;
Duplicates	CHEMBL100863_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100863_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100863_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100863_p7.sdf