CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110254_p0 (11077)

Formula C₁₅H₁₉FN₄

MW 274.34

InChIKey PKJHXTSXDGVVGU-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 3.329

PSA 41.05

MR 83.0577

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.13983

PM7_Total_Energy_ev -3308.62556

PM7_Electronic_Energy_ev -23103.21412

PM7_Dipole_Debye 5.14127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.257

PM7_LUMO_Energy_ev -0.586

PM7_COSMO_Area_square_ang 304.08

PM7_COSMO_Volue_cubic_ang 327.04

PM7_Electron_Affinity_ev 0.586

PM7_Ionization_Energy_ev 8.257

PM7_Energy_Gap_ev 7.671

PM7_Global_Hardness_ev 3.8355

PM7_Global_Softness_ev 0.2607222004953722

PM7_Chemical_Potential_ev -4.4215

PM7_Electronigativity_ev 4.4215

PM7_Back_Donation_Energy_ev -0.958875

PM7_Electrophilicity_ev 2.5485154803806545

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

SMILES c1cnc2c(c1NCCC)cc(c(n2)N3CCCC3)F

Canonical_SMILES CCCNc1ccnc2c1cc(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)/f/h17H

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)

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:39nCCCCCCCCCCCCCCCNNNNFHHHHHHHHHHHHHHHHHHH/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;/rC:;2.6039,-.5053,0;0,1.0089,0;1.7371,0,0;.8707,-.4993,0;3.4805,-.0073,0;1.7414,1.0089,0;3.4848,1.0014,0;5.9421,1.8235,0;5.4473,2.6942,0;5.266,1.0868,0;4.4657,2.4951,0;-1.7247,-3.0021,0;-.8592,-2.5012,0;.0063,-2.0002,0;.8707,1.5185,0;2.6125,1.5125,0;4.3535,1.4968,0;.8718,-1.4993,0;4.3437,-.5122,0;-.4326,-.2506,0;2.6011,-1.0053,0;-.4338,1.2576,0;6.3489,2.1142,0;6.2734,1.449,0;5.2968,3.171,0;5.9056,2.8941,0;5.6683,.7899,0;5.0136,.6551,0;3.9657,2.499,0;4.4177,2.9928,0;-1.9752,-2.5693,0;-1.4742,-3.4348,0;-2.1574,-3.2525,0;-.6087,-2.9339,0;-1.1097,-2.0684,0;.2567,-2.433,0;-.2442,-1.5675,0;1.305,-1.7488,0;

Duplicates CHEMBL110254_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110254_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110254_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110254_p0.sdf

Formula	C₁₅H₁₉FN₄
MW	274.34
InChIKey	PKJHXTSXDGVVGU-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	3.329
PSA	41.05
MR	83.0577
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.13983
PM7_Total_Energy_ev	-3308.62556
PM7_Electronic_Energy_ev	-23103.21412
PM7_Dipole_Debye	5.14127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.257
PM7_LUMO_Energy_ev	-0.586
PM7_COSMO_Area_square_ang	304.08
PM7_COSMO_Volue_cubic_ang	327.04
PM7_Electron_Affinity_ev	0.586
PM7_Ionization_Energy_ev	8.257
PM7_Energy_Gap_ev	7.671
PM7_Global_Hardness_ev	3.8355
PM7_Global_Softness_ev	0.2607222004953722
PM7_Chemical_Potential_ev	-4.4215
PM7_Electronigativity_ev	4.4215
PM7_Back_Donation_Energy_ev	-0.958875
PM7_Electrophilicity_ev	2.5485154803806545
OPENEYE_Name	6-fluoro-~{N}-propyl-7-pyrrolidin-1-yl-1,8-naphthyridin-4-amine
SMILES	c1cnc2c(c1NCCC)cc(c(n2)N3CCCC3)F
Canonical_SMILES	CCCNc1ccnc2c1cc(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)/f/h17H
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)
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:39nCCCCCCCCCCCCCCCNNNNFHHHHHHHHHHHHHHHHHHH/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;/rC:;2.6039,-.5053,0;0,1.0089,0;1.7371,0,0;.8707,-.4993,0;3.4805,-.0073,0;1.7414,1.0089,0;3.4848,1.0014,0;5.9421,1.8235,0;5.4473,2.6942,0;5.266,1.0868,0;4.4657,2.4951,0;-1.7247,-3.0021,0;-.8592,-2.5012,0;.0063,-2.0002,0;.8707,1.5185,0;2.6125,1.5125,0;4.3535,1.4968,0;.8718,-1.4993,0;4.3437,-.5122,0;-.4326,-.2506,0;2.6011,-1.0053,0;-.4338,1.2576,0;6.3489,2.1142,0;6.2734,1.449,0;5.2968,3.171,0;5.9056,2.8941,0;5.6683,.7899,0;5.0136,.6551,0;3.9657,2.499,0;4.4177,2.9928,0;-1.9752,-2.5693,0;-1.4742,-3.4348,0;-2.1574,-3.2525,0;-.6087,-2.9339,0;-1.1097,-2.0684,0;.2567,-2.433,0;-.2442,-1.5675,0;1.305,-1.7488,0;
Duplicates	CHEMBL110254_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110254_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110254_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110254_p0.sdf