CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192571_p7 (2534971)

Formula C₂₃H₂₀F₂N₆

MW 418.45

InChIKey CTGUWQKPQCKJMS-QKIQZDNFNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.1

logP 2.74648

PSA 97.49

MR 118.894

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 419.38516

PM7_Total_Energy_ev -5125.51176

PM7_Electronic_Energy_ev -43435.87273

PM7_Dipole_Debye 7.57861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.348

PM7_LUMO_Energy_ev -7.97

PM7_COSMO_Area_square_ang 396.9

PM7_COSMO_Volue_cubic_ang 485.97

PM7_Electron_Affinity_ev 7.97

PM7_Ionization_Energy_ev 14.348

PM7_Energy_Gap_ev 6.378

PM7_Global_Hardness_ev 3.189

PM7_Global_Softness_ev 0.31357792411414237

PM7_Chemical_Potential_ev -11.159

PM7_Electronigativity_ev 11.159

PM7_Back_Donation_Energy_ev -0.79725

PM7_Electrophilicity_ev 19.523875979931013

OPENEYE_Name [(1~{S},3~{S})-1-[3-(4-cyano-3-fluoro-phenyl)-5-(4-fluoro-1~{H}-benzimidazol-2-yl)pyridin-1-ium-4-yl]pyrrolidin-3-yl]ammonium

SMILES C(#N)c1ccc(cc1F)c2c[nH+]cc(c2N3CCC(C3)[NH3+])c4nc5c([nH]4)cccc5F

Canonical_SMILES N#Cc1ccc(cc1F)c1c[nH+]cc(c1N1CC[C@@H](C1)[NH3+])c1nc2c([nH]1)cccc2F

InChI 1/C23H18F2N6/c24-18-2-1-3-20-21(18)30-23(29-20)17-11-28-10-16(22(17)31-7-6-15(27)12-31)13-4-5-14(9-26)19(25)8-13/h1-5,8,10-11,15H,6-7,12,27H2,(H,29,30)/p+2/fC23H20F2N6/h27-29H/q+2

InChI_3D 1S/C23H18F2N6/c24-18-2-1-3-20-21(18)30-23(29-20)17-11-28-10-16(22(17)31-7-6-15(27)12-31)13-4-5-14(9-26)19(25)8-13/h1-5,8,10-11,15H,6-7,12,27H2,(H,29,30)/p+2/t15-/m0/s1

AuxInfo 1/1/N:2,6,5,4,3,20,21,7,1,8,9,22,11,10,23,12,13,17,18,15,14,16,19,30,31,24,29,25,27,26,28/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCNN+NNNN+FFHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d2;s2;;;;s1s3;s4d7;d8s11;s9;;s5d14;s12d13;d6s14;s7d10;s13;;s20;;s20s22;t1;s8d9;s14d19;s15s19;s16s21s22;s23;s17;s18;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s27;s29;s29;s25;s29;/rC:8.1493,-5.5001,0;;6.6504,-4.6261,0;6.1566,-3.7565,0;.868,.5079,0;0,-1.0058,0;7.663,-2.8955,0;6.291,-.5033,0;4.7896,.3663,0;7.6556,-4.6305,0;6.6578,-2.8912,0;5.7871,-1.3731,0;4.2858,-.5035,0;1.736,-1.0071,0;1.736,0,0;4.7871,-1.3688,0;.868,-1.5037,0;8.167,-3.7652,0;3.2858,-.5036,0;3.5726,-4.4695,0;4.3139,-3.7984,0;2.911,-2.9887,0;2.7052,-3.9689,0;8.643,-6.3697,0;5.7947,.3708,0;2.6938,-1.3184,0;2.6938,.311,0;3.91,-2.8832,0;1.995,-5.5683,0;.8674,-2.5037,0;9.167,-3.7694,0;-.4337,.2487,0;6.3979,-5.0577,0;5.6566,-3.7544,0;.868,1.0079,0;-.4327,-1.2564,0;7.9136,-2.4628,0;6.791,-.5055,0;4.5389,.7989,0;3.2792,-4.8743,0;3.9448,-4.8034,0;4.6081,-4.2027,0;4.7472,-3.549,0;2.9104,-2.4887,0;2.4136,-2.9374,0;2.2294,-3.8152,0;2.8483,.7865,0;1.538,-5.3653,0;2.4519,-5.7712,0;6.0453,.8035,0;1.792,-6.0252,0;

Duplicates CHEMBL5192571_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192571_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192571_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192571_p7.sdf

Formula	C₂₃H₂₀F₂N₆
MW	418.45
InChIKey	CTGUWQKPQCKJMS-QKIQZDNFNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.1
logP	2.74648
PSA	97.49
MR	118.894
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	419.38516
PM7_Total_Energy_ev	-5125.51176
PM7_Electronic_Energy_ev	-43435.87273
PM7_Dipole_Debye	7.57861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.348
PM7_LUMO_Energy_ev	-7.97
PM7_COSMO_Area_square_ang	396.9
PM7_COSMO_Volue_cubic_ang	485.97
PM7_Electron_Affinity_ev	7.97
PM7_Ionization_Energy_ev	14.348
PM7_Energy_Gap_ev	6.378
PM7_Global_Hardness_ev	3.189
PM7_Global_Softness_ev	0.31357792411414237
PM7_Chemical_Potential_ev	-11.159
PM7_Electronigativity_ev	11.159
PM7_Back_Donation_Energy_ev	-0.79725
PM7_Electrophilicity_ev	19.523875979931013
OPENEYE_Name	[(1~{S},3~{S})-1-[3-(4-cyano-3-fluoro-phenyl)-5-(4-fluoro-1~{H}-benzimidazol-2-yl)pyridin-1-ium-4-yl]pyrrolidin-3-yl]ammonium
SMILES	C(#N)c1ccc(cc1F)c2c[nH+]cc(c2N3CCC(C3)[NH3+])c4nc5c([nH]4)cccc5F
Canonical_SMILES	N#Cc1ccc(cc1F)c1c[nH+]cc(c1N1CC[C@@H](C1)[NH3+])c1nc2c([nH]1)cccc2F
InChI	1/C23H18F2N6/c24-18-2-1-3-20-21(18)30-23(29-20)17-11-28-10-16(22(17)31-7-6-15(27)12-31)13-4-5-14(9-26)19(25)8-13/h1-5,8,10-11,15H,6-7,12,27H2,(H,29,30)/p+2/fC23H20F2N6/h27-29H/q+2
InChI_3D	1S/C23H18F2N6/c24-18-2-1-3-20-21(18)30-23(29-20)17-11-28-10-16(22(17)31-7-6-15(27)12-31)13-4-5-14(9-26)19(25)8-13/h1-5,8,10-11,15H,6-7,12,27H2,(H,29,30)/p+2/t15-/m0/s1
AuxInfo	1/1/N:2,6,5,4,3,20,21,7,1,8,9,22,11,10,23,12,13,17,18,15,14,16,19,30,31,24,29,25,27,26,28/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCNN+NNNN+FFHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d2;s2;;;;s1s3;s4d7;d8s11;s9;;s5d14;s12d13;d6s14;s7d10;s13;;s20;;s20s22;t1;s8d9;s14d19;s15s19;s16s21s22;s23;s17;s18;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s27;s29;s29;s25;s29;/rC:8.1493,-5.5001,0;;6.6504,-4.6261,0;6.1566,-3.7565,0;.868,.5079,0;0,-1.0058,0;7.663,-2.8955,0;6.291,-.5033,0;4.7896,.3663,0;7.6556,-4.6305,0;6.6578,-2.8912,0;5.7871,-1.3731,0;4.2858,-.5035,0;1.736,-1.0071,0;1.736,0,0;4.7871,-1.3688,0;.868,-1.5037,0;8.167,-3.7652,0;3.2858,-.5036,0;3.5726,-4.4695,0;4.3139,-3.7984,0;2.911,-2.9887,0;2.7052,-3.9689,0;8.643,-6.3697,0;5.7947,.3708,0;2.6938,-1.3184,0;2.6938,.311,0;3.91,-2.8832,0;1.995,-5.5683,0;.8674,-2.5037,0;9.167,-3.7694,0;-.4337,.2487,0;6.3979,-5.0577,0;5.6566,-3.7544,0;.868,1.0079,0;-.4327,-1.2564,0;7.9136,-2.4628,0;6.791,-.5055,0;4.5389,.7989,0;3.2792,-4.8743,0;3.9448,-4.8034,0;4.6081,-4.2027,0;4.7472,-3.549,0;2.9104,-2.4887,0;2.4136,-2.9374,0;2.2294,-3.8152,0;2.8483,.7865,0;1.538,-5.3653,0;2.4519,-5.7712,0;6.0453,.8035,0;1.792,-6.0252,0;
Duplicates	CHEMBL5192571_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192571_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192571_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192571_p7.sdf