CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110843_p0 (11736)

Formula C₁₉H₂₀FN₃

MW 309.39

InChIKey KPSYTMDZRNIFGA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 2.7874

PSA 19.37

MR 97.525

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.85755

PM7_Total_Energy_ev -3625.50552

PM7_Electronic_Energy_ev -24703.13518

PM7_Dipole_Debye 2.31899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.281

PM7_LUMO_Energy_ev -0.608

PM7_COSMO_Area_square_ang 358.93

PM7_COSMO_Volue_cubic_ang 385.23

PM7_Electron_Affinity_ev 0.608

PM7_Ionization_Energy_ev 8.281

PM7_Energy_Gap_ev 7.673

PM7_Global_Hardness_ev 3.8365

PM7_Global_Softness_ev 0.260654242147791

PM7_Chemical_Potential_ev -4.4445

PM7_Electronigativity_ev 4.4445

PM7_Back_Donation_Energy_ev -0.959125

PM7_Electrophilicity_ev 2.5744272448846606

OPENEYE_Name 1-(4-fluorophenyl)-4-[4-(3-pyridyl)but-3-ynyl]piperazine

SMILES C(#CCCN1CCN(CC1)c2ccc(cc2)F)c3cccnc3

Canonical_SMILES Fc1ccc(cc1)N1CCN(CC1)CCC#Cc1cccnc1

InChI 1/C19H20FN3/c20-18-6-8-19(9-7-18)23-14-12-22(13-15-23)11-2-1-4-17-5-3-10-21-16-17/h3,5-10,16H,2,11-15H2

InChI_3D 1S/C19H20FN3/c20-18-6-8-19(9-7-18)23-14-12-22(13-15-23)11-2-1-4-17-5-3-10-21-16-17/h3,5-10,16H,2,11-15H2

AuxInfo 1/0/N:2,18,3,1,4,7,8,5,6,9,19,16,17,14,15,10,11,13,12,23,20,22,21/E:(6,7)(8,9)(12,13)(14,15)/rA:43nCCCCCCCCCCCCCCCCCCCNNNFHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;d5;s6;s3;;s1s4d10;s5d6;s7d8;;;s14;s15;s2;s18;d9s10;s12s14s15;s16s17s19;s13;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:1.7328,-.0038,0;2.5981,-.505,0;-.8675,.4975,0;;8.664,-3.0164,0;7.7944,-4.5177,0;9.5338,-3.5202,0;8.6642,-5.0215,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;7.7987,-3.5177,0;9.5383,-4.5254,0;6.0681,-3.5175,0;6.9376,-2.0164,0;5.1983,-3.0137,0;6.0679,-1.5126,0;3.4634,-1.0063,0;4.3287,-1.5075,0;0,2.0104,0;6.9334,-3.0164,0;5.194,-2.0088,0;10.4036,-5.0266,0;-1.3001,.2469,0;0,-.5,0;8.664,-2.5164,0;7.3606,-4.7664,0;9.9665,-3.2696,0;8.662,-5.5215,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.3896,-3.9004,0;5.7465,-3.9004,0;7.1098,-1.547,0;7.4298,-2.1049,0;5.0276,-3.4837,0;4.7057,-2.9281,0;5.7486,-1.1279,0;6.3906,-1.1307,0;3.714,-.5736,0;3.2128,-1.4389,0;4.5793,-1.0749,0;4.0781,-1.9402,0;

Duplicates CHEMBL110843_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110843_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110843_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110843_p0.sdf

Formula	C₁₉H₂₀FN₃
MW	309.39
InChIKey	KPSYTMDZRNIFGA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	2.7874
PSA	19.37
MR	97.525
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.85755
PM7_Total_Energy_ev	-3625.50552
PM7_Electronic_Energy_ev	-24703.13518
PM7_Dipole_Debye	2.31899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.281
PM7_LUMO_Energy_ev	-0.608
PM7_COSMO_Area_square_ang	358.93
PM7_COSMO_Volue_cubic_ang	385.23
PM7_Electron_Affinity_ev	0.608
PM7_Ionization_Energy_ev	8.281
PM7_Energy_Gap_ev	7.673
PM7_Global_Hardness_ev	3.8365
PM7_Global_Softness_ev	0.260654242147791
PM7_Chemical_Potential_ev	-4.4445
PM7_Electronigativity_ev	4.4445
PM7_Back_Donation_Energy_ev	-0.959125
PM7_Electrophilicity_ev	2.5744272448846606
OPENEYE_Name	1-(4-fluorophenyl)-4-[4-(3-pyridyl)but-3-ynyl]piperazine
SMILES	C(#CCCN1CCN(CC1)c2ccc(cc2)F)c3cccnc3
Canonical_SMILES	Fc1ccc(cc1)N1CCN(CC1)CCC#Cc1cccnc1
InChI	1/C19H20FN3/c20-18-6-8-19(9-7-18)23-14-12-22(13-15-23)11-2-1-4-17-5-3-10-21-16-17/h3,5-10,16H,2,11-15H2
InChI_3D	1S/C19H20FN3/c20-18-6-8-19(9-7-18)23-14-12-22(13-15-23)11-2-1-4-17-5-3-10-21-16-17/h3,5-10,16H,2,11-15H2
AuxInfo	1/0/N:2,18,3,1,4,7,8,5,6,9,19,16,17,14,15,10,11,13,12,23,20,22,21/E:(6,7)(8,9)(12,13)(14,15)/rA:43nCCCCCCCCCCCCCCCCCCCNNNFHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;d5;s6;s3;;s1s4d10;s5d6;s7d8;;;s14;s15;s2;s18;d9s10;s12s14s15;s16s17s19;s13;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:1.7328,-.0038,0;2.5981,-.505,0;-.8675,.4975,0;;8.664,-3.0164,0;7.7944,-4.5177,0;9.5338,-3.5202,0;8.6642,-5.0215,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;7.7987,-3.5177,0;9.5383,-4.5254,0;6.0681,-3.5175,0;6.9376,-2.0164,0;5.1983,-3.0137,0;6.0679,-1.5126,0;3.4634,-1.0063,0;4.3287,-1.5075,0;0,2.0104,0;6.9334,-3.0164,0;5.194,-2.0088,0;10.4036,-5.0266,0;-1.3001,.2469,0;0,-.5,0;8.664,-2.5164,0;7.3606,-4.7664,0;9.9665,-3.2696,0;8.662,-5.5215,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.3896,-3.9004,0;5.7465,-3.9004,0;7.1098,-1.547,0;7.4298,-2.1049,0;5.0276,-3.4837,0;4.7057,-2.9281,0;5.7486,-1.1279,0;6.3906,-1.1307,0;3.714,-.5736,0;3.2128,-1.4389,0;4.5793,-1.0749,0;4.0781,-1.9402,0;
Duplicates	CHEMBL110843_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110843_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110843_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110843_p0.sdf