CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110205_p0 (11020)

Formula C₁₄H₁₇FN₄O

MW 276.31

InChIKey NUNRDKRNFPADHE-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 1.9113

PSA 61.28

MR 79.4125

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.62173

PM7_Total_Energy_ev -3453.7638

PM7_Electronic_Energy_ev -23255.11298

PM7_Dipole_Debye 5.67059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.246

PM7_LUMO_Energy_ev -0.577

PM7_COSMO_Area_square_ang 297.09

PM7_COSMO_Volue_cubic_ang 317.78

PM7_Electron_Affinity_ev 0.577

PM7_Ionization_Energy_ev 8.246

PM7_Energy_Gap_ev 7.669

PM7_Global_Hardness_ev 3.8345

PM7_Global_Softness_ev 0.26079019428869477

PM7_Chemical_Potential_ev -4.4115

PM7_Electronigativity_ev 4.4115

PM7_Back_Donation_Energy_ev -0.958625

PM7_Electrophilicity_ev 2.5376623092971706

OPENEYE_Name 2-[(6-fluoro-7-pyrrolidin-1-yl-1,8-naphthyridin-4-yl)amino]ethanol

SMILES c1cnc2c(c1NCCO)cc(c(n2)N3CCCC3)F

Canonical_SMILES OCCNc1ccnc2c1cc(F)c(n2)N1CCCC1

InChI 1/C14H17FN4O/c15-11-9-10-12(16-5-8-20)3-4-17-13(10)18-14(11)19-6-1-2-7-19/h3-4,9,20H,1-2,5-8H2,(H,16,17,18)/f/h16H

InChI_3D 1S/C14H17FN4O/c15-11-9-10-12(16-5-8-20)3-4-17-13(10)18-14(11)19-6-1-2-7-19/h3-4,9,20H,1-2,5-8H2,(H,16,17,18)

AuxInfo 1/1/N:9,10,1,3,13,11,12,14,2,4,6,5,7,8,20,18,15,16,17,19/E:(1,2)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2;s4;s6;;s9;s9;s10;;s13;s3d7;s7d8;s8s11s12;s5s13;s14;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;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;.0063,-2.0002,0;-.8592,-2.5012,0;.8707,1.5185,0;2.6125,1.5125,0;4.3535,1.4968,0;.8718,-1.4993,0;-1.7247,-3.0021,0;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;.2567,-2.433,0;-.2442,-1.5675,0;-1.1097,-2.0684,0;-.6087,-2.9339,0;1.305,-1.7488,0;-2.158,-2.7525,0;

Duplicates CHEMBL110205_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110205_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110205_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110205_p0.sdf

Formula	C₁₄H₁₇FN₄O
MW	276.31
InChIKey	NUNRDKRNFPADHE-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	1.9113
PSA	61.28
MR	79.4125
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.62173
PM7_Total_Energy_ev	-3453.7638
PM7_Electronic_Energy_ev	-23255.11298
PM7_Dipole_Debye	5.67059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.246
PM7_LUMO_Energy_ev	-0.577
PM7_COSMO_Area_square_ang	297.09
PM7_COSMO_Volue_cubic_ang	317.78
PM7_Electron_Affinity_ev	0.577
PM7_Ionization_Energy_ev	8.246
PM7_Energy_Gap_ev	7.669
PM7_Global_Hardness_ev	3.8345
PM7_Global_Softness_ev	0.26079019428869477
PM7_Chemical_Potential_ev	-4.4115
PM7_Electronigativity_ev	4.4115
PM7_Back_Donation_Energy_ev	-0.958625
PM7_Electrophilicity_ev	2.5376623092971706
OPENEYE_Name	2-[(6-fluoro-7-pyrrolidin-1-yl-1,8-naphthyridin-4-yl)amino]ethanol
SMILES	c1cnc2c(c1NCCO)cc(c(n2)N3CCCC3)F
Canonical_SMILES	OCCNc1ccnc2c1cc(F)c(n2)N1CCCC1
InChI	1/C14H17FN4O/c15-11-9-10-12(16-5-8-20)3-4-17-13(10)18-14(11)19-6-1-2-7-19/h3-4,9,20H,1-2,5-8H2,(H,16,17,18)/f/h16H
InChI_3D	1S/C14H17FN4O/c15-11-9-10-12(16-5-8-20)3-4-17-13(10)18-14(11)19-6-1-2-7-19/h3-4,9,20H,1-2,5-8H2,(H,16,17,18)
AuxInfo	1/1/N:9,10,1,3,13,11,12,14,2,4,6,5,7,8,20,18,15,16,17,19/E:(1,2)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2;s4;s6;;s9;s9;s10;;s13;s3d7;s7d8;s8s11s12;s5s13;s14;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;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;.0063,-2.0002,0;-.8592,-2.5012,0;.8707,1.5185,0;2.6125,1.5125,0;4.3535,1.4968,0;.8718,-1.4993,0;-1.7247,-3.0021,0;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;.2567,-2.433,0;-.2442,-1.5675,0;-1.1097,-2.0684,0;-.6087,-2.9339,0;1.305,-1.7488,0;-2.158,-2.7525,0;
Duplicates	CHEMBL110205_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110205_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110205_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110205_p0.sdf