CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198771_p7 (2541704)

Formula C₁₇H₂₀FINO₂

MW 416.25

InChIKey LPBKNBHMWRBPHT-QEIGEKONNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.47

logP 2.7536

PSA 35.07

MR 95.2274

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.28428

PM7_Total_Energy_ev -3816.29751

PM7_Electronic_Energy_ev -26381.12658

PM7_Dipole_Debye 19.60366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.675

PM7_LUMO_Energy_ev -4.045

PM7_COSMO_Area_square_ang 364.1

PM7_COSMO_Volue_cubic_ang 401.06

PM7_Electron_Affinity_ev 4.045

PM7_Ionization_Energy_ev 10.675

PM7_Energy_Gap_ev 6.63

PM7_Global_Hardness_ev 3.315

PM7_Global_Softness_ev 0.30165912518853694

PM7_Chemical_Potential_ev -7.36

PM7_Electronigativity_ev 7.36

PM7_Back_Donation_Energy_ev -0.82875

PM7_Electrophilicity_ev 8.170377073906486

OPENEYE_Name (2-fluorophenyl)methyl-[2-(4-iodo-2,5-dimethoxy-phenyl)ethyl]ammonium

SMILES c1ccc(c(c1)C[NH2+]CCc2cc(c(cc2OC)I)OC)F

Canonical_SMILES COc1cc(I)c(cc1CC[NH2+]Cc1ccccc1F)OC

InChI 1/C17H19FINO2/c1-21-16-10-15(19)17(22-2)9-12(16)7-8-20-11-13-5-3-4-6-14(13)18/h3-6,9-10,20H,7-8,11H2,1-2H3/p+1/fC17H20FINO2/h20H/q+1

InChI_3D 1S/C17H19FINO2/c1-21-16-10-15(19)17(22-2)9-12(16)7-8-20-11-13-5-3-4-6-14(13)18/h3-6,9-10,20H,7-8,11H2,1-2H3/p+1

AuxInfo 1/1/N:14,13,1,2,3,4,15,17,5,6,16,8,7,11,12,10,9,21,22,18,20,19/F:m/rA:42nCCCCCCCCCCCCCCCCCN+OOFIHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;s5;d6s8;d4s7;s6d9;;;s8;s7;s15;s16s17;s9s13;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;6.0681,3.4848,0;6.077,5.49,0;.8675,1.5027,0;5.205,3.9899,0;6.9401,3.9849,0;5.205,4.9899,0;0,2.0104,0;6.949,4.99,0;8.6721,3.9746,0;4.3413,6.4912,0;4.3375,3.4925,0;1.735,2.0001,0;3.47,2.995,0;2.6025,2.4976,0;7.8032,3.4798,0;4.3398,5.4912,0;0,3.0104,0;7.8165,5.4874,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;6.0659,2.9848,0;6.077,5.99,0;8.4247,4.4091,0;8.9196,3.5402,0;9.1066,4.2221,0;4.8413,6.4905,0;3.8413,6.492,0;4.342,6.9912,0;4.0888,3.9262,0;4.5862,3.0587,0;1.9837,1.5664,0;1.4863,2.4339,0;3.2213,3.4288,0;3.7187,2.5613,0;2.8512,2.0638,0;2.3538,2.9313,0;

Duplicates CHEMBL5198771_p7;CHEMBL5222240_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198771_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198771_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198771_p7.sdf

Formula	C₁₇H₂₀FINO₂
MW	416.25
InChIKey	LPBKNBHMWRBPHT-QEIGEKONNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.47
logP	2.7536
PSA	35.07
MR	95.2274
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.28428
PM7_Total_Energy_ev	-3816.29751
PM7_Electronic_Energy_ev	-26381.12658
PM7_Dipole_Debye	19.60366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.675
PM7_LUMO_Energy_ev	-4.045
PM7_COSMO_Area_square_ang	364.1
PM7_COSMO_Volue_cubic_ang	401.06
PM7_Electron_Affinity_ev	4.045
PM7_Ionization_Energy_ev	10.675
PM7_Energy_Gap_ev	6.63
PM7_Global_Hardness_ev	3.315
PM7_Global_Softness_ev	0.30165912518853694
PM7_Chemical_Potential_ev	-7.36
PM7_Electronigativity_ev	7.36
PM7_Back_Donation_Energy_ev	-0.82875
PM7_Electrophilicity_ev	8.170377073906486
OPENEYE_Name	(2-fluorophenyl)methyl-[2-(4-iodo-2,5-dimethoxy-phenyl)ethyl]ammonium
SMILES	c1ccc(c(c1)C[NH2+]CCc2cc(c(cc2OC)I)OC)F
Canonical_SMILES	COc1cc(I)c(cc1CC[NH2+]Cc1ccccc1F)OC
InChI	1/C17H19FINO2/c1-21-16-10-15(19)17(22-2)9-12(16)7-8-20-11-13-5-3-4-6-14(13)18/h3-6,9-10,20H,7-8,11H2,1-2H3/p+1/fC17H20FINO2/h20H/q+1
InChI_3D	1S/C17H19FINO2/c1-21-16-10-15(19)17(22-2)9-12(16)7-8-20-11-13-5-3-4-6-14(13)18/h3-6,9-10,20H,7-8,11H2,1-2H3/p+1
AuxInfo	1/1/N:14,13,1,2,3,4,15,17,5,6,16,8,7,11,12,10,9,21,22,18,20,19/F:m/rA:42nCCCCCCCCCCCCCCCCCN+OOFIHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;s5;d6s8;d4s7;s6d9;;;s8;s7;s15;s16s17;s9s13;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;6.0681,3.4848,0;6.077,5.49,0;.8675,1.5027,0;5.205,3.9899,0;6.9401,3.9849,0;5.205,4.9899,0;0,2.0104,0;6.949,4.99,0;8.6721,3.9746,0;4.3413,6.4912,0;4.3375,3.4925,0;1.735,2.0001,0;3.47,2.995,0;2.6025,2.4976,0;7.8032,3.4798,0;4.3398,5.4912,0;0,3.0104,0;7.8165,5.4874,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;6.0659,2.9848,0;6.077,5.99,0;8.4247,4.4091,0;8.9196,3.5402,0;9.1066,4.2221,0;4.8413,6.4905,0;3.8413,6.492,0;4.342,6.9912,0;4.0888,3.9262,0;4.5862,3.0587,0;1.9837,1.5664,0;1.4863,2.4339,0;3.2213,3.4288,0;3.7187,2.5613,0;2.8512,2.0638,0;2.3538,2.9313,0;
Duplicates	CHEMBL5198771_p7;CHEMBL5222240_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198771_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198771_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198771_p7.sdf