CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112313_p7 (13484)

Formula C₁₇H₂₆FN₅

MW 319.43

InChIKey ITPXOSHZFSAKBH-YVIKMRDCNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 0.4339

PSA 37.95

MR 97.8144

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 358.78849

PM7_Total_Energy_ev -3819.69735

PM7_Electronic_Energy_ev -30001.11524

PM7_Dipole_Debye 17.29836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.083

PM7_LUMO_Energy_ev -7.448

PM7_COSMO_Area_square_ang 356.79

PM7_COSMO_Volue_cubic_ang 400.6

PM7_Electron_Affinity_ev 7.448

PM7_Ionization_Energy_ev 14.083

PM7_Energy_Gap_ev 6.635

PM7_Global_Hardness_ev 3.3175

PM7_Global_Softness_ev 0.30143180105501133

PM7_Chemical_Potential_ev -10.7655

PM7_Electronigativity_ev 10.7655

PM7_Back_Donation_Energy_ev -0.829375

PM7_Electrophilicity_ev 17.467368538055766

OPENEYE_Name 2-[(6-fluoro-7-pyrrolidin-1-yl-1,8-naphthyridin-1-ium-4-yl)-methyl-amino]ethyl-dimethyl-ammonium

SMILES c1c[nH+]c2c(c1N(C)CC[NH+](C)C)cc(c(n2)N3CCCC3)F

Canonical_SMILES C[NH+](CCN(c1cc[nH+]c2c1cc(F)c(n2)N1CCCC1)C)C

InChI 1/C17H24FN5/c1-21(2)10-11-22(3)15-6-7-19-16-13(15)12-14(18)17(20-16)23-8-4-5-9-23/h6-7,12H,4-5,8-11H2,1-3H3/p+2/fC17H26FN5/h19,21H/q+2

InChI_3D 1S/C17H24FN5/c1-21(2)10-11-22(3)15-6-7-19-16-13(15)12-14(18)17(20-16)23-8-4-5-9-23/h6-7,12H,4-5,8-11H2,1-3H3/p+2

AuxInfo 1/1/N:14,15,13,9,10,1,3,11,12,17,16,2,4,6,5,7,8,23,18,19,22,21,20/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCN+NNNN+FHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2;s4;s6;;s9;s9;s10;;;;;s16;s3d7;s7d8;s8s11s12;s5s13s16;s14s15s17;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s22;/rC:;-2.6098,-.492,0;.0043,1.0087,0;-1.7434,.0073,0;-.8766,-.498,0;-3.4805,.0073,0;-1.7391,1.0162,0;-3.4805,1.0162,0;-5.4353,2.7171,0;-5.9348,1.849,0;-4.4574,2.508,0;-5.2653,1.1041,0;-1.7552,-2.7431,0;2.2081,-2.8992,0;2.5665,-4.2673,0;-.0231,-2.7528,0;.8401,-3.2576,0;-.868,1.5198,0;-2.6098,1.5258,0;-4.348,1.5136,0;-.8864,-2.248,0;1.7033,-3.7624,0;-4.3458,-.494,0;.4316,-.2524,0;-2.6093,-.992,0;.4386,1.2564,0;-5.8921,2.9202,0;-5.2806,3.1926,0;-6.2694,1.4775,0;-6.3395,2.1427,0;-4.4056,3.0053,0;-3.9574,2.5094,0;-5.0152,.6712,0;-5.6699,.8103,0;-2.0027,-2.3087,0;-1.5076,-3.1775,0;-2.1896,-2.9907,0;2.6397,-3.1516,0;1.7765,-2.6468,0;2.4605,-2.4676,0;2.819,-3.8356,0;2.3141,-4.6989,0;2.9982,-4.5197,0;-.2755,-3.1844,0;.2293,-2.3212,0;.5877,-3.6892,0;1.0925,-2.826,0;-.8665,2.0198,0;1.4509,-4.194,0;

Duplicates CHEMBL112313_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112313_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112313_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112313_p7.sdf

Formula	C₁₇H₂₆FN₅
MW	319.43
InChIKey	ITPXOSHZFSAKBH-YVIKMRDCNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	0.4339
PSA	37.95
MR	97.8144
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	358.78849
PM7_Total_Energy_ev	-3819.69735
PM7_Electronic_Energy_ev	-30001.11524
PM7_Dipole_Debye	17.29836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.083
PM7_LUMO_Energy_ev	-7.448
PM7_COSMO_Area_square_ang	356.79
PM7_COSMO_Volue_cubic_ang	400.6
PM7_Electron_Affinity_ev	7.448
PM7_Ionization_Energy_ev	14.083
PM7_Energy_Gap_ev	6.635
PM7_Global_Hardness_ev	3.3175
PM7_Global_Softness_ev	0.30143180105501133
PM7_Chemical_Potential_ev	-10.7655
PM7_Electronigativity_ev	10.7655
PM7_Back_Donation_Energy_ev	-0.829375
PM7_Electrophilicity_ev	17.467368538055766
OPENEYE_Name	2-[(6-fluoro-7-pyrrolidin-1-yl-1,8-naphthyridin-1-ium-4-yl)-methyl-amino]ethyl-dimethyl-ammonium
SMILES	c1c[nH+]c2c(c1N(C)CC[NH+](C)C)cc(c(n2)N3CCCC3)F
Canonical_SMILES	C[NH+](CCN(c1cc[nH+]c2c1cc(F)c(n2)N1CCCC1)C)C
InChI	1/C17H24FN5/c1-21(2)10-11-22(3)15-6-7-19-16-13(15)12-14(18)17(20-16)23-8-4-5-9-23/h6-7,12H,4-5,8-11H2,1-3H3/p+2/fC17H26FN5/h19,21H/q+2
InChI_3D	1S/C17H24FN5/c1-21(2)10-11-22(3)15-6-7-19-16-13(15)12-14(18)17(20-16)23-8-4-5-9-23/h6-7,12H,4-5,8-11H2,1-3H3/p+2
AuxInfo	1/1/N:14,15,13,9,10,1,3,11,12,17,16,2,4,6,5,7,8,23,18,19,22,21,20/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCN+NNNN+FHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2;s4;s6;;s9;s9;s10;;;;;s16;s3d7;s7d8;s8s11s12;s5s13s16;s14s15s17;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s22;/rC:;-2.6098,-.492,0;.0043,1.0087,0;-1.7434,.0073,0;-.8766,-.498,0;-3.4805,.0073,0;-1.7391,1.0162,0;-3.4805,1.0162,0;-5.4353,2.7171,0;-5.9348,1.849,0;-4.4574,2.508,0;-5.2653,1.1041,0;-1.7552,-2.7431,0;2.2081,-2.8992,0;2.5665,-4.2673,0;-.0231,-2.7528,0;.8401,-3.2576,0;-.868,1.5198,0;-2.6098,1.5258,0;-4.348,1.5136,0;-.8864,-2.248,0;1.7033,-3.7624,0;-4.3458,-.494,0;.4316,-.2524,0;-2.6093,-.992,0;.4386,1.2564,0;-5.8921,2.9202,0;-5.2806,3.1926,0;-6.2694,1.4775,0;-6.3395,2.1427,0;-4.4056,3.0053,0;-3.9574,2.5094,0;-5.0152,.6712,0;-5.6699,.8103,0;-2.0027,-2.3087,0;-1.5076,-3.1775,0;-2.1896,-2.9907,0;2.6397,-3.1516,0;1.7765,-2.6468,0;2.4605,-2.4676,0;2.819,-3.8356,0;2.3141,-4.6989,0;2.9982,-4.5197,0;-.2755,-3.1844,0;.2293,-2.3212,0;.5877,-3.6892,0;1.0925,-2.826,0;-.8665,2.0198,0;1.4509,-4.194,0;
Duplicates	CHEMBL112313_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112313_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112313_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112313_p7.sdf