CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110843_p7 (11737)

Formula C₁₉H₂₁FN₃

MW 310.39

InChIKey KPSYTMDZRNIFGA-WIIFRDPQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.0016

PSA 20.57

MR 98.4877

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 225.06417

PM7_Total_Energy_ev -3632.52816

PM7_Electronic_Energy_ev -25092.55477

PM7_Dipole_Debye 2.09621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.514

PM7_LUMO_Energy_ev -4.032

PM7_COSMO_Area_square_ang 361.22

PM7_COSMO_Volue_cubic_ang 388.59

PM7_Electron_Affinity_ev 4.032

PM7_Ionization_Energy_ev 11.514

PM7_Energy_Gap_ev 7.482

PM7_Global_Hardness_ev 3.741

PM7_Global_Softness_ev 0.2673082063619353

PM7_Chemical_Potential_ev -7.773

PM7_Electronigativity_ev 7.773

PM7_Back_Donation_Energy_ev -0.93525

PM7_Electrophilicity_ev 8.075317963111468

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

SMILES C(#CCC[NH+]1CCN(CC1)c2ccc(cc2)F)c3cccnc3

Canonical_SMILES Fc1ccc(cc1)N1CC[NH+](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/p+1/fC19H21FN3/h22H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNN+FHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:1.7328,-.0038,0;2.5981,-.505,0;-.8675,.4975,0;;7.8477,-5.391,0;6.2154,-5.9789,0;8.1883,-6.3367,0;6.556,-6.9246,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;6.863,-5.2168,0;7.5442,-7.1083,0;5.5394,-4.1018,0;7.1716,-3.5139,0;5.1988,-3.1561,0;6.831,-2.5683,0;3.4634,-1.0063,0;4.3287,-1.5075,0;0,2.0104,0;6.5241,-4.276,0;5.843,-2.3847,0;7.883,-8.0492,0;-1.3001,.2469,0;0,-.5,0;8.1698,-5.0086,0;5.7234,-5.8897,0;8.6807,-6.4237,0;6.2322,-7.3056,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.5387,-4.6018,0;5.0468,-4.1874,0;7.6057,-3.2658,0;7.491,-3.8986,0;4.7655,-3.4055,0;4.8773,-2.7732,0;6.8346,-2.0683,0;7.3239,-2.4841,0;3.714,-.5736,0;3.2128,-1.4389,0;4.5793,-1.0749,0;4.0781,-1.9402,0;6.0165,-1.9158,0;

Duplicates CHEMBL110843_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110843_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110843_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110843_p7.sdf

Formula	C₁₉H₂₁FN₃
MW	310.39
InChIKey	KPSYTMDZRNIFGA-WIIFRDPQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.0016
PSA	20.57
MR	98.4877
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	225.06417
PM7_Total_Energy_ev	-3632.52816
PM7_Electronic_Energy_ev	-25092.55477
PM7_Dipole_Debye	2.09621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.514
PM7_LUMO_Energy_ev	-4.032
PM7_COSMO_Area_square_ang	361.22
PM7_COSMO_Volue_cubic_ang	388.59
PM7_Electron_Affinity_ev	4.032
PM7_Ionization_Energy_ev	11.514
PM7_Energy_Gap_ev	7.482
PM7_Global_Hardness_ev	3.741
PM7_Global_Softness_ev	0.2673082063619353
PM7_Chemical_Potential_ev	-7.773
PM7_Electronigativity_ev	7.773
PM7_Back_Donation_Energy_ev	-0.93525
PM7_Electrophilicity_ev	8.075317963111468
OPENEYE_Name	1-(4-fluorophenyl)-4-[4-(3-pyridyl)but-3-ynyl]piperazin-4-ium
SMILES	C(#CCC[NH+]1CCN(CC1)c2ccc(cc2)F)c3cccnc3
Canonical_SMILES	Fc1ccc(cc1)N1CC[NH+](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/p+1/fC19H21FN3/h22H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNN+FHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:1.7328,-.0038,0;2.5981,-.505,0;-.8675,.4975,0;;7.8477,-5.391,0;6.2154,-5.9789,0;8.1883,-6.3367,0;6.556,-6.9246,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;6.863,-5.2168,0;7.5442,-7.1083,0;5.5394,-4.1018,0;7.1716,-3.5139,0;5.1988,-3.1561,0;6.831,-2.5683,0;3.4634,-1.0063,0;4.3287,-1.5075,0;0,2.0104,0;6.5241,-4.276,0;5.843,-2.3847,0;7.883,-8.0492,0;-1.3001,.2469,0;0,-.5,0;8.1698,-5.0086,0;5.7234,-5.8897,0;8.6807,-6.4237,0;6.2322,-7.3056,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.5387,-4.6018,0;5.0468,-4.1874,0;7.6057,-3.2658,0;7.491,-3.8986,0;4.7655,-3.4055,0;4.8773,-2.7732,0;6.8346,-2.0683,0;7.3239,-2.4841,0;3.714,-.5736,0;3.2128,-1.4389,0;4.5793,-1.0749,0;4.0781,-1.9402,0;6.0165,-1.9158,0;
Duplicates	CHEMBL110843_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110843_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110843_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110843_p7.sdf