CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186106 (2527936)

Formula C₂₀H₁₉F₂N₃O₂

MW 371.39

InChIKey LCSATRIVFBVSGH-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 3.6062

PSA 63.99

MR 99.1782

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.26254

PM7_Total_Energy_ev -4793.57348

PM7_Electronic_Energy_ev -35344.16991

PM7_Dipole_Debye 4.93071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.541

PM7_LUMO_Energy_ev -1.563

PM7_COSMO_Area_square_ang 378.59

PM7_COSMO_Volue_cubic_ang 426.71

PM7_Electron_Affinity_ev 1.563

PM7_Ionization_Energy_ev 9.541

PM7_Energy_Gap_ev 7.978

PM7_Global_Hardness_ev 3.989

PM7_Global_Softness_ev 0.25068939583855604

PM7_Chemical_Potential_ev -5.552

PM7_Electronigativity_ev 5.552

PM7_Back_Donation_Energy_ev -0.99725

PM7_Electrophilicity_ev 3.8637132113311607

OPENEYE_Name 1-(4-fluorobutyl)-~{N}-[(4-fluorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide

SMILES c1cc2c(nc1)n(c(=O)c(c2)C(=O)NCc3ccc(cc3)F)CCCCF

Canonical_SMILES FCCCCn1c(=O)c(cc2c1nccc2)C(=O)NCc1ccc(cc1)F

InChI 1/C20H19F2N3O2/c21-9-1-2-11-25-18-15(4-3-10-23-18)12-17(20(25)27)19(26)24-13-14-5-7-16(22)8-6-14/h3-8,10,12H,1-2,9,11,13H2,(H,24,26)/f/h24H

InChI_3D 1S/C20H19F2N3O2/c21-9-1-2-11-25-18-15(4-3-10-23-18)12-17(20(25)27)19(26)24-13-14-5-7-16(22)8-6-14/h3-8,10,12H,1-2,9,11,13H2,(H,24,26)

AuxInfo 1/1/N:18,17,1,2,3,4,5,6,20,7,19,12,16,9,8,10,13,11,15,14,27,26,21,23,22,25,24/E:(5,6)(7,8)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNOOFFHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d8;s8;d12;s13;s13;s9;;s17;s17;s18;d7s11;s11s14s19;s15s16;d14;d15;s10;s20;s1;s2;s3;s4;s5;s6;s7;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:;.8707,-.4993,0;7.8063,-.5291,0;6.9304,-2.0267,0;8.674,-1.0365,0;7.7981,-2.5342,0;0,1.0089,0;1.7371,0,0;6.9389,-1.0267,0;8.6743,-2.0417,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.3437,-.5122,0;6.0757,-.5219,0;2.6183,3.5125,0;2.6212,4.5125,0;2.6154,2.5125,0;2.6242,5.5125,0;.8707,1.5185,0;2.6125,1.5125,0;5.2125,-.017,0;4.3535,1.4968,0;4.3381,-1.5121,0;9.5375,-2.5465,0;2.6271,6.5125,0;-.4326,-.2506,0;.8712,-.9993,0;7.8084,-.0291,0;6.4957,-2.2737,0;9.1077,-.7877,0;7.7938,-3.0342,0;-.4338,1.2576,0;2.6011,-1.0053,0;5.8233,-.9535,0;6.3282,-.0903,0;3.1183,3.511,0;2.1183,3.5139,0;2.1212,4.5139,0;3.1212,4.511,0;3.1154,2.511,0;2.1154,2.514,0;3.1242,5.511,0;2.1242,5.5139,0;5.2153,.483,0;

Duplicates CHEMBL5186106

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186106.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186106.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186106.sdf

Formula	C₂₀H₁₉F₂N₃O₂
MW	371.39
InChIKey	LCSATRIVFBVSGH-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	3.6062
PSA	63.99
MR	99.1782
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.26254
PM7_Total_Energy_ev	-4793.57348
PM7_Electronic_Energy_ev	-35344.16991
PM7_Dipole_Debye	4.93071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.541
PM7_LUMO_Energy_ev	-1.563
PM7_COSMO_Area_square_ang	378.59
PM7_COSMO_Volue_cubic_ang	426.71
PM7_Electron_Affinity_ev	1.563
PM7_Ionization_Energy_ev	9.541
PM7_Energy_Gap_ev	7.978
PM7_Global_Hardness_ev	3.989
PM7_Global_Softness_ev	0.25068939583855604
PM7_Chemical_Potential_ev	-5.552
PM7_Electronigativity_ev	5.552
PM7_Back_Donation_Energy_ev	-0.99725
PM7_Electrophilicity_ev	3.8637132113311607
OPENEYE_Name	1-(4-fluorobutyl)-~{N}-[(4-fluorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide
SMILES	c1cc2c(nc1)n(c(=O)c(c2)C(=O)NCc3ccc(cc3)F)CCCCF
Canonical_SMILES	FCCCCn1c(=O)c(cc2c1nccc2)C(=O)NCc1ccc(cc1)F
InChI	1/C20H19F2N3O2/c21-9-1-2-11-25-18-15(4-3-10-23-18)12-17(20(25)27)19(26)24-13-14-5-7-16(22)8-6-14/h3-8,10,12H,1-2,9,11,13H2,(H,24,26)/f/h24H
InChI_3D	1S/C20H19F2N3O2/c21-9-1-2-11-25-18-15(4-3-10-23-18)12-17(20(25)27)19(26)24-13-14-5-7-16(22)8-6-14/h3-8,10,12H,1-2,9,11,13H2,(H,24,26)
AuxInfo	1/1/N:18,17,1,2,3,4,5,6,20,7,19,12,16,9,8,10,13,11,15,14,27,26,21,23,22,25,24/E:(5,6)(7,8)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNOOFFHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d8;s8;d12;s13;s13;s9;;s17;s17;s18;d7s11;s11s14s19;s15s16;d14;d15;s10;s20;s1;s2;s3;s4;s5;s6;s7;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:;.8707,-.4993,0;7.8063,-.5291,0;6.9304,-2.0267,0;8.674,-1.0365,0;7.7981,-2.5342,0;0,1.0089,0;1.7371,0,0;6.9389,-1.0267,0;8.6743,-2.0417,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.3437,-.5122,0;6.0757,-.5219,0;2.6183,3.5125,0;2.6212,4.5125,0;2.6154,2.5125,0;2.6242,5.5125,0;.8707,1.5185,0;2.6125,1.5125,0;5.2125,-.017,0;4.3535,1.4968,0;4.3381,-1.5121,0;9.5375,-2.5465,0;2.6271,6.5125,0;-.4326,-.2506,0;.8712,-.9993,0;7.8084,-.0291,0;6.4957,-2.2737,0;9.1077,-.7877,0;7.7938,-3.0342,0;-.4338,1.2576,0;2.6011,-1.0053,0;5.8233,-.9535,0;6.3282,-.0903,0;3.1183,3.511,0;2.1183,3.5139,0;2.1212,4.5139,0;3.1212,4.511,0;3.1154,2.511,0;2.1154,2.514,0;3.1242,5.511,0;2.1242,5.5139,0;5.2153,.483,0;
Duplicates	CHEMBL5186106
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186106.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186106.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186106.sdf