CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110254_p7 (11078)

Formula C₁₅H₂₀FN₄

MW 275.35

InChIKey PKJHXTSXDGVVGU-GKOYLWOXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 2.7481

PSA 42.3

MR 83.9524

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.56649

PM7_Total_Energy_ev -3316.67864

PM7_Electronic_Energy_ev -23447.98196

PM7_Dipole_Debye 4.49902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.823

PM7_LUMO_Energy_ev -4.652

PM7_COSMO_Area_square_ang 306.63

PM7_COSMO_Volue_cubic_ang 329.41

PM7_Electron_Affinity_ev 4.652

PM7_Ionization_Energy_ev 11.823

PM7_Energy_Gap_ev 7.171

PM7_Global_Hardness_ev 3.5855

PM7_Global_Softness_ev 0.2789011295495747

PM7_Chemical_Potential_ev -8.2375

PM7_Electronigativity_ev 8.2375

PM7_Back_Donation_Energy_ev -0.896375

PM7_Electrophilicity_ev 9.462614175149909

OPENEYE_Name 6-fluoro-~{N}-propyl-7-pyrrolidin-1-yl-1,8-naphthyridin-1-ium-4-amine

SMILES c1c[nH+]c2c(c1NCCC)cc(c(n2)N3CCCC3)F

Canonical_SMILES CCCNc1cc[nH+]c2c1cc(F)c(n2)N1CCCC1

InChI 1/C15H19FN4/c1-2-6-17-13-5-7-18-14-11(13)10-12(16)15(19-14)20-8-3-4-9-20/h5,7,10H,2-4,6,8-9H2,1H3,(H,17,18,19)/p+1/fC15H20FN4/h17-18H/q+1

InChI_3D 1S/C15H19FN4/c1-2-6-17-13-5-7-18-14-11(13)10-12(16)15(19-14)20-8-3-4-9-20/h5,7,10H,2-4,6,8-9H2,1H3,(H,17,18,19)/p+1

AuxInfo 1/1/N:13,14,9,10,1,15,3,11,12,2,4,6,5,7,8,20,19,16,17,18/E:(3,4)(8,9)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCN+NNNFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2;s4;s6;;s9;s9;s10;;s13;s14;s3d7;s7d8;s8s11s12;s5s15;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s19;s16;/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;1.7075,-3.0124,0;.8443,-2.5076,0;-.019,-2.0028,0;-.868,1.5198,0;-2.6098,1.5258,0;-4.348,1.5136,0;-.8822,-1.498,0;-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;1.9599,-2.5808,0;1.4551,-3.4441,0;2.1391,-3.2649,0;.5919,-2.9392,0;1.0967,-2.076,0;-.2714,-2.4344,0;.2335,-1.5712,0;-1.3166,-1.7456,0;-.8665,2.0198,0;

Duplicates CHEMBL110254_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110254_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110254_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110254_p7.sdf

Formula	C₁₅H₂₀FN₄
MW	275.35
InChIKey	PKJHXTSXDGVVGU-GKOYLWOXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	2.7481
PSA	42.3
MR	83.9524
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.56649
PM7_Total_Energy_ev	-3316.67864
PM7_Electronic_Energy_ev	-23447.98196
PM7_Dipole_Debye	4.49902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.823
PM7_LUMO_Energy_ev	-4.652
PM7_COSMO_Area_square_ang	306.63
PM7_COSMO_Volue_cubic_ang	329.41
PM7_Electron_Affinity_ev	4.652
PM7_Ionization_Energy_ev	11.823
PM7_Energy_Gap_ev	7.171
PM7_Global_Hardness_ev	3.5855
PM7_Global_Softness_ev	0.2789011295495747
PM7_Chemical_Potential_ev	-8.2375
PM7_Electronigativity_ev	8.2375
PM7_Back_Donation_Energy_ev	-0.896375
PM7_Electrophilicity_ev	9.462614175149909
OPENEYE_Name	6-fluoro-~{N}-propyl-7-pyrrolidin-1-yl-1,8-naphthyridin-1-ium-4-amine
SMILES	c1c[nH+]c2c(c1NCCC)cc(c(n2)N3CCCC3)F
Canonical_SMILES	CCCNc1cc[nH+]c2c1cc(F)c(n2)N1CCCC1
InChI	1/C15H19FN4/c1-2-6-17-13-5-7-18-14-11(13)10-12(16)15(19-14)20-8-3-4-9-20/h5,7,10H,2-4,6,8-9H2,1H3,(H,17,18,19)/p+1/fC15H20FN4/h17-18H/q+1
InChI_3D	1S/C15H19FN4/c1-2-6-17-13-5-7-18-14-11(13)10-12(16)15(19-14)20-8-3-4-9-20/h5,7,10H,2-4,6,8-9H2,1H3,(H,17,18,19)/p+1
AuxInfo	1/1/N:13,14,9,10,1,15,3,11,12,2,4,6,5,7,8,20,19,16,17,18/E:(3,4)(8,9)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCN+NNNFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2;s4;s6;;s9;s9;s10;;s13;s14;s3d7;s7d8;s8s11s12;s5s15;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s19;s16;/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;1.7075,-3.0124,0;.8443,-2.5076,0;-.019,-2.0028,0;-.868,1.5198,0;-2.6098,1.5258,0;-4.348,1.5136,0;-.8822,-1.498,0;-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;1.9599,-2.5808,0;1.4551,-3.4441,0;2.1391,-3.2649,0;.5919,-2.9392,0;1.0967,-2.076,0;-.2714,-2.4344,0;.2335,-1.5712,0;-1.3166,-1.7456,0;-.8665,2.0198,0;
Duplicates	CHEMBL110254_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110254_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110254_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110254_p7.sdf