CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195355_p7 (2538058)

Formula C₂₄H₂₃FN₆

MW 414.49

InChIKey UTCVPVMMHVQGPZ-SHSOGUGPNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 58

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 4.26

logP 2.91578

PSA 97.49

MR 123.902

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 453.10648

PM7_Total_Energy_ev -4823.56071

PM7_Electronic_Energy_ev -43151.63624

PM7_Dipole_Debye 5.12099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.88

PM7_LUMO_Energy_ev -7.916

PM7_COSMO_Area_square_ang 406.07

PM7_COSMO_Volue_cubic_ang 506.44

PM7_Electron_Affinity_ev 7.916

PM7_Ionization_Energy_ev 13.88

PM7_Energy_Gap_ev 5.964

PM7_Global_Hardness_ev 2.982

PM7_Global_Softness_ev 0.335345405767941

PM7_Chemical_Potential_ev -10.898

PM7_Electronigativity_ev 10.898

PM7_Back_Donation_Energy_ev -0.7455

PM7_Electrophilicity_ev 19.913883970489604

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

SMILES C(#N)c1cc(cc(c1)F)c2c[nH+]cc(c2N3CCC(C3)[NH3+])c4nc5c(cccc5[nH]4)C

Canonical_SMILES N#Cc1cc(F)cc(c1)c1c[nH+]cc(c1N1CC[C@@H](C1)[NH3+])c1nc2c([nH]1)cccc2C

InChI 1/C24H21FN6/c1-14-3-2-4-21-22(14)30-24(29-21)20-12-28-11-19(23(20)31-6-5-18(27)13-31)16-7-15(10-26)8-17(25)9-16/h2-4,7-9,11-12,18H,5-6,13,27H2,1H3,(H,29,30)/p+2/fC24H23FN6/h27-29H/q+2

InChI_3D 1S/C24H21FN6/c1-14-3-2-4-21-22(14)30-24(29-21)20-12-28-11-19(23(20)31-6-5-18(27)13-31)16-7-15(10-26)8-17(25)9-16/h2-4,7-9,11-12,18H,5-6,13,27H2,1H3,(H,29,30)/p+2/t18-/m0/s1

AuxInfo 1/1/N:24,2,3,4,20,21,5,6,7,1,8,9,22,14,10,11,18,23,12,13,16,15,17,19,31,25,30,26,28,27,29/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNN+FHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;;s1d5s6;s5d7;d8s11;s9;s3;d14;d4s15;s12d13;d6s7;s13;;s20;;s20s22;s14;t1;s8d9;s15d19;s16s19;s17s21s22;s23;s18;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s28;s30;s30;s26;s30;/rC:9.1592,-3.7607,0;;0,-1.0058,0;.868,.5079,0;7.6579,-2.8955,0;7.6554,-4.6306,0;6.154,-3.761,0;6.291,-.5033,0;4.7896,.3663,0;8.1592,-3.7608,0;6.6578,-2.8912,0;5.7871,-1.3731,0;4.2858,-.5035,0;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;4.7871,-1.3688,0;6.6502,-4.6351,0;3.2858,-.5036,0;2.7018,-3.9652,0;2.9152,-2.9883,0;4.3156,-3.8022,0;3.5677,-4.4685,0;.8674,-2.5037,0;10.1592,-3.7606,0;5.7947,.3708,0;2.6938,-1.3184,0;2.6938,.311,0;3.91,-2.8832,0;2.5338,-5.8804,0;6.149,-5.5004,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;7.9085,-2.4628,0;7.906,-5.0632,0;5.654,-3.7588,0;6.791,-.5055,0;4.5389,.7989,0;2.4967,-4.4212,0;2.227,-3.8084,0;2.4181,-2.9342,0;2.9159,-2.4883,0;4.7496,-3.554,0;4.6076,-4.2081,0;3.9378,-4.8047,0;1.3674,-2.504,0;.3674,-2.5034,0;.8672,-3.0037,0;2.8483,.7865,0;2.1304,-5.585,0;2.9372,-6.1758,0;6.0453,.8035,0;2.2384,-6.2838,0;

Duplicates CHEMBL5195355_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195355_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195355_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195355_p7.sdf

Formula	C₂₄H₂₃FN₆
MW	414.49
InChIKey	UTCVPVMMHVQGPZ-SHSOGUGPNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	58
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	4.26
logP	2.91578
PSA	97.49
MR	123.902
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	453.10648
PM7_Total_Energy_ev	-4823.56071
PM7_Electronic_Energy_ev	-43151.63624
PM7_Dipole_Debye	5.12099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.88
PM7_LUMO_Energy_ev	-7.916
PM7_COSMO_Area_square_ang	406.07
PM7_COSMO_Volue_cubic_ang	506.44
PM7_Electron_Affinity_ev	7.916
PM7_Ionization_Energy_ev	13.88
PM7_Energy_Gap_ev	5.964
PM7_Global_Hardness_ev	2.982
PM7_Global_Softness_ev	0.335345405767941
PM7_Chemical_Potential_ev	-10.898
PM7_Electronigativity_ev	10.898
PM7_Back_Donation_Energy_ev	-0.7455
PM7_Electrophilicity_ev	19.913883970489604
OPENEYE_Name	[(1~{S},3~{S})-1-[3-(3-cyano-5-fluoro-phenyl)-5-(4-methyl-1~{H}-benzimidazol-2-yl)pyridin-1-ium-4-yl]pyrrolidin-3-yl]ammonium
SMILES	C(#N)c1cc(cc(c1)F)c2c[nH+]cc(c2N3CCC(C3)[NH3+])c4nc5c(cccc5[nH]4)C
Canonical_SMILES	N#Cc1cc(F)cc(c1)c1c[nH+]cc(c1N1CC[C@@H](C1)[NH3+])c1nc2c([nH]1)cccc2C
InChI	1/C24H21FN6/c1-14-3-2-4-21-22(14)30-24(29-21)20-12-28-11-19(23(20)31-6-5-18(27)13-31)16-7-15(10-26)8-17(25)9-16/h2-4,7-9,11-12,18H,5-6,13,27H2,1H3,(H,29,30)/p+2/fC24H23FN6/h27-29H/q+2
InChI_3D	1S/C24H21FN6/c1-14-3-2-4-21-22(14)30-24(29-21)20-12-28-11-19(23(20)31-6-5-18(27)13-31)16-7-15(10-26)8-17(25)9-16/h2-4,7-9,11-12,18H,5-6,13,27H2,1H3,(H,29,30)/p+2/t18-/m0/s1
AuxInfo	1/1/N:24,2,3,4,20,21,5,6,7,1,8,9,22,14,10,11,18,23,12,13,16,15,17,19,31,25,30,26,28,27,29/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNN+FHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;;s1d5s6;s5d7;d8s11;s9;s3;d14;d4s15;s12d13;d6s7;s13;;s20;;s20s22;s14;t1;s8d9;s15d19;s16s19;s17s21s22;s23;s18;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s28;s30;s30;s26;s30;/rC:9.1592,-3.7607,0;;0,-1.0058,0;.868,.5079,0;7.6579,-2.8955,0;7.6554,-4.6306,0;6.154,-3.761,0;6.291,-.5033,0;4.7896,.3663,0;8.1592,-3.7608,0;6.6578,-2.8912,0;5.7871,-1.3731,0;4.2858,-.5035,0;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;4.7871,-1.3688,0;6.6502,-4.6351,0;3.2858,-.5036,0;2.7018,-3.9652,0;2.9152,-2.9883,0;4.3156,-3.8022,0;3.5677,-4.4685,0;.8674,-2.5037,0;10.1592,-3.7606,0;5.7947,.3708,0;2.6938,-1.3184,0;2.6938,.311,0;3.91,-2.8832,0;2.5338,-5.8804,0;6.149,-5.5004,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;7.9085,-2.4628,0;7.906,-5.0632,0;5.654,-3.7588,0;6.791,-.5055,0;4.5389,.7989,0;2.4967,-4.4212,0;2.227,-3.8084,0;2.4181,-2.9342,0;2.9159,-2.4883,0;4.7496,-3.554,0;4.6076,-4.2081,0;3.9378,-4.8047,0;1.3674,-2.504,0;.3674,-2.5034,0;.8672,-3.0037,0;2.8483,.7865,0;2.1304,-5.585,0;2.9372,-6.1758,0;6.0453,.8035,0;2.2384,-6.2838,0;
Duplicates	CHEMBL5195355_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195355_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195355_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195355_p7.sdf