CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188248_p0 (102597)

Formula C₁₄H₁₄FN₃O₃

MW 291.28

InChIKey UJWJPWVJLPLLEZ-UCMAGDEDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.69

logP 1.1688

PSA 85.43

MR 82.8447

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.20613

PM7_Total_Energy_ev -3818.24666

PM7_Electronic_Energy_ev -24984.62061

PM7_Dipole_Debye 10.93799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev -1.157

PM7_COSMO_Area_square_ang 287.67

PM7_COSMO_Volue_cubic_ang 314.61

PM7_Electron_Affinity_ev 1.157

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 7.79

PM7_Global_Hardness_ev 3.895

PM7_Global_Softness_ev 0.25673940949935814

PM7_Chemical_Potential_ev -5.052

PM7_Electronigativity_ev 5.052

PM7_Back_Donation_Energy_ev -0.97375

PM7_Electrophilicity_ev 3.276341976893453

OPENEYE_Name 6-fluoro-4-oxo-7-piperazin-1-yl-1~{H}-quinoline-3-carboxylic acid

SMILES c1c2c(cc(c1F)N3CCNCC3)[nH]cc(c2=O)C(=O)O

Canonical_SMILES Fc1cc2c(cc1N1CCNCC1)[nH]cc(c2=O)C(=O)O

InChI 1/C14H14FN3O3/c15-10-5-8-11(17-7-9(13(8)19)14(20)21)6-12(10)18-3-1-16-2-4-18/h5-7,16H,1-4H2,(H,17,19)(H,20,21)/f/h17,20H

InChI_3D 1S/C14H14FN3O3/c15-10-5-8-11(17-7-9(13(8)19)14(20)21)6-12(10)18-3-1-16-2-4-18/h5-7,16H,1-4H2,(H,17,19)(H,20,21)

AuxInfo 1/1/N:11,12,13,14,1,2,7,3,9,6,4,5,8,10,21,16,15,17,18,19,20/E:(1,2)(3,4)(20,21)/F:11,12,13,14,1,2,7,3,9,6,4,5,8,10,21,16,15,17,18,20,19/E:(1,2)(3,4)/rA:35nCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;s9;;;s11;s12;s4s7;s11s12;s5s13s14;d8;d10;s10;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s20;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-1.7482,3.0112,0;-2.6112,1.5063,0;-.8763,2.5113,0;-1.7392,1.0063,0;2.6125,1.5125,0;-2.6114,2.5063,0;-.8675,1.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;-2.0714,3.3927,0;-1.4283,3.3955,0;-2.7812,1.0361,0;-3.1037,1.5926,0;-.7076,2.9819,0;-.3833,2.4278,0;-1.4182,.623,0;-2.0602,.623,0;2.614,2.0125,0;-3.0451,2.755,0;5.6441,-.2695,0;

Duplicates ChEBI188248_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188248_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188248_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188248_p0.sdf

Formula	C₁₄H₁₄FN₃O₃
MW	291.28
InChIKey	UJWJPWVJLPLLEZ-UCMAGDEDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.69
logP	1.1688
PSA	85.43
MR	82.8447
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.20613
PM7_Total_Energy_ev	-3818.24666
PM7_Electronic_Energy_ev	-24984.62061
PM7_Dipole_Debye	10.93799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	-1.157
PM7_COSMO_Area_square_ang	287.67
PM7_COSMO_Volue_cubic_ang	314.61
PM7_Electron_Affinity_ev	1.157
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	7.79
PM7_Global_Hardness_ev	3.895
PM7_Global_Softness_ev	0.25673940949935814
PM7_Chemical_Potential_ev	-5.052
PM7_Electronigativity_ev	5.052
PM7_Back_Donation_Energy_ev	-0.97375
PM7_Electrophilicity_ev	3.276341976893453
OPENEYE_Name	6-fluoro-4-oxo-7-piperazin-1-yl-1~{H}-quinoline-3-carboxylic acid
SMILES	c1c2c(cc(c1F)N3CCNCC3)[nH]cc(c2=O)C(=O)O
Canonical_SMILES	Fc1cc2c(cc1N1CCNCC1)[nH]cc(c2=O)C(=O)O
InChI	1/C14H14FN3O3/c15-10-5-8-11(17-7-9(13(8)19)14(20)21)6-12(10)18-3-1-16-2-4-18/h5-7,16H,1-4H2,(H,17,19)(H,20,21)/f/h17,20H
InChI_3D	1S/C14H14FN3O3/c15-10-5-8-11(17-7-9(13(8)19)14(20)21)6-12(10)18-3-1-16-2-4-18/h5-7,16H,1-4H2,(H,17,19)(H,20,21)
AuxInfo	1/1/N:11,12,13,14,1,2,7,3,9,6,4,5,8,10,21,16,15,17,18,19,20/E:(1,2)(3,4)(20,21)/F:11,12,13,14,1,2,7,3,9,6,4,5,8,10,21,16,15,17,18,20,19/E:(1,2)(3,4)/rA:35nCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;s9;;;s11;s12;s4s7;s11s12;s5s13s14;d8;d10;s10;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s20;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-1.7482,3.0112,0;-2.6112,1.5063,0;-.8763,2.5113,0;-1.7392,1.0063,0;2.6125,1.5125,0;-2.6114,2.5063,0;-.8675,1.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;-2.0714,3.3927,0;-1.4283,3.3955,0;-2.7812,1.0361,0;-3.1037,1.5926,0;-.7076,2.9819,0;-.3833,2.4278,0;-1.4182,.623,0;-2.0602,.623,0;2.614,2.0125,0;-3.0451,2.755,0;5.6441,-.2695,0;
Duplicates	ChEBI188248_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188248_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188248_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188248_p0.sdf