CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198771_p0 (2541703)

Formula C₁₇H₁₉FINO₂

MW 415.25

InChIKey LPBKNBHMWRBPHT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.81

logP 4.1707

PSA 30.49

MR 93.9697

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.11604

PM7_Total_Energy_ev -3809.06753

PM7_Electronic_Energy_ev -25806.88056

PM7_Dipole_Debye 3.54106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.356

PM7_LUMO_Energy_ev -0.33

PM7_COSMO_Area_square_ang 365.89

PM7_COSMO_Volue_cubic_ang 397.24

PM7_Electron_Affinity_ev 0.33

PM7_Ionization_Energy_ev 8.356

PM7_Energy_Gap_ev 8.026

PM7_Global_Hardness_ev 4.013

PM7_Global_Softness_ev 0.24919013207077

PM7_Chemical_Potential_ev -4.343

PM7_Electronigativity_ev 4.343

PM7_Back_Donation_Energy_ev -1.00325

PM7_Electrophilicity_ev 2.3500684026912535

OPENEYE_Name ~{N}-[(2-fluorophenyl)methyl]-2-(4-iodo-2,5-dimethoxy-phenyl)ethanamine

SMILES c1ccc(c(c1)CNCCc2cc(c(cc2OC)I)OC)F

Canonical_SMILES COc1cc(I)c(cc1CCNCc1ccccc1F)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

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

AuxInfo 1/0/N:14,13,1,2,3,4,15,17,5,6,16,8,7,11,12,10,9,21,22,18,20,19/rA:41nCCCCCCCCCCCCCCCCCNOOFIHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.7475,6.7476,0;3.4855,7.7477,0;.8675,1.5027,0;2.6136,6.2476,0;1.7505,7.7528,0;3.4825,6.7425,0;0,2.0104,0;2.6195,8.258,0;.0184,7.7528,0;4.3419,5.2387,0;2.6084,4.4976,0;1.735,2.0001,0;2.6054,3.4976,0;2.6025,2.4976,0;.8845,8.2528,0;4.3463,6.2387,0;0,3.0104,0;2.6224,9.258,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3141,6.4983,0;3.92,7.9951,0;.2684,7.3198,0;-.2316,8.1858,0;-.4146,7.5028,0;3.8419,5.2409,0;4.8419,5.2365,0;4.3397,4.7387,0;3.1084,4.4961,0;2.1084,4.4991,0;1.4863,2.4339,0;1.9837,1.5664,0;3.1054,3.4961,0;2.1054,3.4991,0;3.0348,2.2463,0;

Duplicates CHEMBL5198771_p0;CHEMBL5222240_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198771_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198771_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198771_p0.sdf

Formula	C₁₇H₁₉FINO₂
MW	415.25
InChIKey	LPBKNBHMWRBPHT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.81
logP	4.1707
PSA	30.49
MR	93.9697
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.11604
PM7_Total_Energy_ev	-3809.06753
PM7_Electronic_Energy_ev	-25806.88056
PM7_Dipole_Debye	3.54106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.356
PM7_LUMO_Energy_ev	-0.33
PM7_COSMO_Area_square_ang	365.89
PM7_COSMO_Volue_cubic_ang	397.24
PM7_Electron_Affinity_ev	0.33
PM7_Ionization_Energy_ev	8.356
PM7_Energy_Gap_ev	8.026
PM7_Global_Hardness_ev	4.013
PM7_Global_Softness_ev	0.24919013207077
PM7_Chemical_Potential_ev	-4.343
PM7_Electronigativity_ev	4.343
PM7_Back_Donation_Energy_ev	-1.00325
PM7_Electrophilicity_ev	2.3500684026912535
OPENEYE_Name	~{N}-[(2-fluorophenyl)methyl]-2-(4-iodo-2,5-dimethoxy-phenyl)ethanamine
SMILES	c1ccc(c(c1)CNCCc2cc(c(cc2OC)I)OC)F
Canonical_SMILES	COc1cc(I)c(cc1CCNCc1ccccc1F)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
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
AuxInfo	1/0/N:14,13,1,2,3,4,15,17,5,6,16,8,7,11,12,10,9,21,22,18,20,19/rA:41nCCCCCCCCCCCCCCCCCNOOFIHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.7475,6.7476,0;3.4855,7.7477,0;.8675,1.5027,0;2.6136,6.2476,0;1.7505,7.7528,0;3.4825,6.7425,0;0,2.0104,0;2.6195,8.258,0;.0184,7.7528,0;4.3419,5.2387,0;2.6084,4.4976,0;1.735,2.0001,0;2.6054,3.4976,0;2.6025,2.4976,0;.8845,8.2528,0;4.3463,6.2387,0;0,3.0104,0;2.6224,9.258,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3141,6.4983,0;3.92,7.9951,0;.2684,7.3198,0;-.2316,8.1858,0;-.4146,7.5028,0;3.8419,5.2409,0;4.8419,5.2365,0;4.3397,4.7387,0;3.1084,4.4961,0;2.1084,4.4991,0;1.4863,2.4339,0;1.9837,1.5664,0;3.1054,3.4961,0;2.1054,3.4991,0;3.0348,2.2463,0;
Duplicates	CHEMBL5198771_p0;CHEMBL5222240_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198771_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198771_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198771_p0.sdf