CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192937 (2535386)

Formula C₁₉H₁₈FN₃O₂

MW 339.37

InChIKey VOKIWDRENIKBBH-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

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 3.04

logP 3.4715

PSA 63.99

MR 95.9512

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.24289

PM7_Total_Energy_ev -4191.48216

PM7_Electronic_Energy_ev -30963.72277

PM7_Dipole_Debye 5.12892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.689

PM7_LUMO_Energy_ev -1.637

PM7_COSMO_Area_square_ang 351.76

PM7_COSMO_Volue_cubic_ang 392.33

PM7_Electron_Affinity_ev 1.637

PM7_Ionization_Energy_ev 8.689

PM7_Energy_Gap_ev 7.052

PM7_Global_Hardness_ev 3.526

PM7_Global_Softness_ev 0.28360748723766305

PM7_Chemical_Potential_ev -5.163

PM7_Electronigativity_ev 5.163

PM7_Back_Donation_Energy_ev -0.8815

PM7_Electrophilicity_ev 3.7800012762336928

OPENEYE_Name 1-(4-fluorobutyl)-2-oxo-~{N}-phenyl-1,8-naphthyridine-3-carboxamide

SMILES c1ccc(cc1)NC(=O)c2cc3cccnc3n(c2=O)CCCCF

Canonical_SMILES FCCCCn1c(=O)c(cc2c1nccc2)C(=O)Nc1ccccc1

InChI 1/C19H18FN3O2/c20-10-4-5-12-23-17-14(7-6-11-21-17)13-16(19(23)25)18(24)22-15-8-2-1-3-9-15/h1-3,6-9,11,13H,4-5,10,12H2,(H,22,24)/f/h22H

InChI_3D 1S/C19H18FN3O2/c20-10-4-5-12-23-17-14(7-6-11-21-17)13-16(19(23)25)18(24)22-15-8-2-1-3-9-15/h1-3,6-9,11,13H,4-5,10,12H2,(H,22,24)

AuxInfo 1/1/N:1,2,3,17,16,4,5,6,7,19,8,18,12,9,10,13,11,15,14,25,20,22,21,24,23/E:(2,3)(8,9)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d9;s9;d12;s13;s13;;s16;s16;s17;d8s11;s11s14s18;s10s15;d14;d15;s19;s1;s2;s3;s4;s5;s6;s7;s8;s12;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:7.8111,-1.5368,0;6.9437,-2.0345,0;7.8196,-.5368,0;;.8707,-.4993,0;6.076,-1.527,0;6.9519,-.0294,0;0,1.0089,0;1.7371,0,0;6.0757,-.5219,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.3437,-.5122,0;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;2.6271,6.5125,0;8.2427,-1.7893,0;6.9416,-2.5345,0;8.2544,-.2899,0;-.4326,-.2506,0;.8712,-.9993,0;5.6423,-1.7759,0;6.9562,.4706,0;-.4338,1.2576,0;2.6011,-1.0053,0;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 CHEMBL5192937

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192937.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192937.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192937.sdf

Formula	C₁₉H₁₈FN₃O₂
MW	339.37
InChIKey	VOKIWDRENIKBBH-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
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	3.04
logP	3.4715
PSA	63.99
MR	95.9512
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.24289
PM7_Total_Energy_ev	-4191.48216
PM7_Electronic_Energy_ev	-30963.72277
PM7_Dipole_Debye	5.12892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.689
PM7_LUMO_Energy_ev	-1.637
PM7_COSMO_Area_square_ang	351.76
PM7_COSMO_Volue_cubic_ang	392.33
PM7_Electron_Affinity_ev	1.637
PM7_Ionization_Energy_ev	8.689
PM7_Energy_Gap_ev	7.052
PM7_Global_Hardness_ev	3.526
PM7_Global_Softness_ev	0.28360748723766305
PM7_Chemical_Potential_ev	-5.163
PM7_Electronigativity_ev	5.163
PM7_Back_Donation_Energy_ev	-0.8815
PM7_Electrophilicity_ev	3.7800012762336928
OPENEYE_Name	1-(4-fluorobutyl)-2-oxo-~{N}-phenyl-1,8-naphthyridine-3-carboxamide
SMILES	c1ccc(cc1)NC(=O)c2cc3cccnc3n(c2=O)CCCCF
Canonical_SMILES	FCCCCn1c(=O)c(cc2c1nccc2)C(=O)Nc1ccccc1
InChI	1/C19H18FN3O2/c20-10-4-5-12-23-17-14(7-6-11-21-17)13-16(19(23)25)18(24)22-15-8-2-1-3-9-15/h1-3,6-9,11,13H,4-5,10,12H2,(H,22,24)/f/h22H
InChI_3D	1S/C19H18FN3O2/c20-10-4-5-12-23-17-14(7-6-11-21-17)13-16(19(23)25)18(24)22-15-8-2-1-3-9-15/h1-3,6-9,11,13H,4-5,10,12H2,(H,22,24)
AuxInfo	1/1/N:1,2,3,17,16,4,5,6,7,19,8,18,12,9,10,13,11,15,14,25,20,22,21,24,23/E:(2,3)(8,9)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d9;s9;d12;s13;s13;;s16;s16;s17;d8s11;s11s14s18;s10s15;d14;d15;s19;s1;s2;s3;s4;s5;s6;s7;s8;s12;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:7.8111,-1.5368,0;6.9437,-2.0345,0;7.8196,-.5368,0;;.8707,-.4993,0;6.076,-1.527,0;6.9519,-.0294,0;0,1.0089,0;1.7371,0,0;6.0757,-.5219,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.3437,-.5122,0;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;2.6271,6.5125,0;8.2427,-1.7893,0;6.9416,-2.5345,0;8.2544,-.2899,0;-.4326,-.2506,0;.8712,-.9993,0;5.6423,-1.7759,0;6.9562,.4706,0;-.4338,1.2576,0;2.6011,-1.0053,0;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	CHEMBL5192937
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192937.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192937.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192937.sdf