CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8729 (3915)

Formula C₂₁H₁₄FN₃O₂

MW 359.36

InChIKey ACBLGRAOCIXXAL-TWSYTRIPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 3.991

PSA 77.98

MR 100.829

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.05281

PM7_Total_Energy_ev -4382.59307

PM7_Electronic_Energy_ev -32382.7067

PM7_Dipole_Debye 2.74289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.25

PM7_LUMO_Energy_ev -1.334

PM7_COSMO_Area_square_ang 357.02

PM7_COSMO_Volue_cubic_ang 403.61

PM7_Electron_Affinity_ev 1.334

PM7_Ionization_Energy_ev 9.25

PM7_Energy_Gap_ev 7.916

PM7_Global_Hardness_ev 3.958

PM7_Global_Softness_ev 0.25265285497726125

PM7_Chemical_Potential_ev -5.292

PM7_Electronigativity_ev 5.292

PM7_Back_Donation_Energy_ev -0.9895

PM7_Electrophilicity_ev 3.5378049519959576

OPENEYE_Name 1-(4-fluorophenyl)-4-oxo-7-(4-pyridyl)quinoline-3-carboxamide

SMILES c1cc2c(cc1c3ccncc3)n(cc(c2=O)C(=O)N)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)n1cc(C(=O)N)c(=O)c2c1cc(cc2)c1ccncc1

InChI 1/C21H14FN3O2/c22-15-2-4-16(5-3-15)25-12-18(21(23)27)20(26)17-6-1-14(11-19(17)25)13-7-9-24-10-8-13/h1-12H,(H2,23,27)/f/h23H2

InChI_3D 1S/C21H14FN3O2/c22-15-2-4-16(5-3-15)25-12-18(21(23)27)20(26)17-6-1-14(11-19(17)25)13-7-9-24-10-8-13/h1-12H,(H2,23,27)

AuxInfo 1/1/N:1,5,6,3,4,2,7,8,10,11,9,18,13,12,17,15,14,20,16,19,21,27,24,22,23,25,26/E:(2,3)(4,5)(7,8)(9,10)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;d7;s8;s1d9;s7d8s12;s2;s3d4;s9d14;s5d6;;s14;d18s19;s20;s10d11;s15s16s18;s21;d19;d21;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s24;s24;/rC:;.8707,-.4993,0;1.7516,3.7625,0;3.4865,3.7575,0;1.7545,4.7677,0;3.4895,4.7627,0;-1.7306,1.0012,0;-.8676,2.5064,0;.8707,1.5185,0;-2.6026,1.5013,0;-1.7396,3.0064,0;0,1.0089,0;-.8675,1.5063,0;1.7371,0,0;2.6176,3.2625,0;1.7414,1.0089,0;2.6235,5.2729,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-2.6115,2.5064,0;2.6125,1.5125,0;5.2125,-.017,0;2.5983,-1.5053,0;4.3381,-1.5121,0;2.6264,6.2729,0;-.4326,-.2506,0;.8712,-.9993,0;1.3182,3.5132,0;3.9185,3.5056,0;1.3215,5.0177,0;3.9239,5.0101,0;-1.7284,.5013,0;-.4349,2.757,0;.8707,2.0185,0;-3.0341,1.2487,0;-1.7396,3.5064,0;3.9191,1.2491,0;5.2153,.483,0;5.6441,-.2695,0;

Duplicates ChEBI8729

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8729.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8729.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8729.sdf

Formula	C₂₁H₁₄FN₃O₂
MW	359.36
InChIKey	ACBLGRAOCIXXAL-TWSYTRIPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	3.991
PSA	77.98
MR	100.829
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.05281
PM7_Total_Energy_ev	-4382.59307
PM7_Electronic_Energy_ev	-32382.7067
PM7_Dipole_Debye	2.74289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.25
PM7_LUMO_Energy_ev	-1.334
PM7_COSMO_Area_square_ang	357.02
PM7_COSMO_Volue_cubic_ang	403.61
PM7_Electron_Affinity_ev	1.334
PM7_Ionization_Energy_ev	9.25
PM7_Energy_Gap_ev	7.916
PM7_Global_Hardness_ev	3.958
PM7_Global_Softness_ev	0.25265285497726125
PM7_Chemical_Potential_ev	-5.292
PM7_Electronigativity_ev	5.292
PM7_Back_Donation_Energy_ev	-0.9895
PM7_Electrophilicity_ev	3.5378049519959576
OPENEYE_Name	1-(4-fluorophenyl)-4-oxo-7-(4-pyridyl)quinoline-3-carboxamide
SMILES	c1cc2c(cc1c3ccncc3)n(cc(c2=O)C(=O)N)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)n1cc(C(=O)N)c(=O)c2c1cc(cc2)c1ccncc1
InChI	1/C21H14FN3O2/c22-15-2-4-16(5-3-15)25-12-18(21(23)27)20(26)17-6-1-14(11-19(17)25)13-7-9-24-10-8-13/h1-12H,(H2,23,27)/f/h23H2
InChI_3D	1S/C21H14FN3O2/c22-15-2-4-16(5-3-15)25-12-18(21(23)27)20(26)17-6-1-14(11-19(17)25)13-7-9-24-10-8-13/h1-12H,(H2,23,27)
AuxInfo	1/1/N:1,5,6,3,4,2,7,8,10,11,9,18,13,12,17,15,14,20,16,19,21,27,24,22,23,25,26/E:(2,3)(4,5)(7,8)(9,10)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;d7;s8;s1d9;s7d8s12;s2;s3d4;s9d14;s5d6;;s14;d18s19;s20;s10d11;s15s16s18;s21;d19;d21;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s24;s24;/rC:;.8707,-.4993,0;1.7516,3.7625,0;3.4865,3.7575,0;1.7545,4.7677,0;3.4895,4.7627,0;-1.7306,1.0012,0;-.8676,2.5064,0;.8707,1.5185,0;-2.6026,1.5013,0;-1.7396,3.0064,0;0,1.0089,0;-.8675,1.5063,0;1.7371,0,0;2.6176,3.2625,0;1.7414,1.0089,0;2.6235,5.2729,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-2.6115,2.5064,0;2.6125,1.5125,0;5.2125,-.017,0;2.5983,-1.5053,0;4.3381,-1.5121,0;2.6264,6.2729,0;-.4326,-.2506,0;.8712,-.9993,0;1.3182,3.5132,0;3.9185,3.5056,0;1.3215,5.0177,0;3.9239,5.0101,0;-1.7284,.5013,0;-.4349,2.757,0;.8707,2.0185,0;-3.0341,1.2487,0;-1.7396,3.5064,0;3.9191,1.2491,0;5.2153,.483,0;5.6441,-.2695,0;
Duplicates	ChEBI8729
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8729.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8729.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8729.sdf