CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109147 (9806)

Formula C₁₇H₁₁FN₂O₅

MW 342.28

InChIKey CUCVORLGQPEZOH-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.03

logP 1.6681

PSA 96.68

MR 88.4553

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.79476

PM7_Total_Energy_ev -4548.80563

PM7_Electronic_Energy_ev -31595.84863

PM7_Dipole_Debye 7.7133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.263

PM7_LUMO_Energy_ev -1.948

PM7_COSMO_Area_square_ang 320.03

PM7_COSMO_Volue_cubic_ang 361.6

PM7_Electron_Affinity_ev 1.948

PM7_Ionization_Energy_ev 9.263

PM7_Energy_Gap_ev 7.315

PM7_Global_Hardness_ev 3.6575

PM7_Global_Softness_ev 0.2734107997265892

PM7_Chemical_Potential_ev -5.6055

PM7_Electronigativity_ev 5.6055

PM7_Back_Donation_Energy_ev -0.914375

PM7_Electrophilicity_ev 4.295506527682844

OPENEYE_Name 1-cyclopropyl-7-(2,5-dioxopyrrol-1-yl)-6-fluoro-4-oxo-quinoline-3-carboxylic acid

SMILES c1c2c(cc(c1F)N3C(=O)C=CC3=O)n(cc(c2=O)C(=O)O)C4CC4

Canonical_SMILES O=C1C=CC(=O)N1c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O

InChI 1/C17H11FN2O5/c18-11-5-9-12(6-13(11)20-14(21)3-4-15(20)22)19(8-1-2-8)7-10(16(9)23)17(24)25/h3-8H,1-2H2,(H,24,25)/f/h24H

InChI_3D 1S/C17H11FN2O5/c18-11-5-9-12(6-13(11)20-14(21)3-4-15(20)22)19(8-1-2-8)7-10(16(9)23)17(24)25/h3-8H,1-2H2,(H,24,25)

AuxInfo 1/1/N:15,16,7,8,1,2,9,17,3,11,6,4,5,12,13,10,14,25,18,19,21,22,20,23,24/E:(1,2)(3,4)(14,15)(21,22)(24,25)/F:15,16,7,8,1,2,9,17,3,11,6,4,5,12,13,10,14,25,18,19,21,22,20,24,23/E:(1,2)(3,4)(14,15)(21,22)/rA:36nCCCCCCCCCCCCCCCCCNNOOOOOFHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;d7;;s3;d9s10;s7;s8;s11;;s15;s15s16;s4s9s17;s5s12s13;d10;d12;d13;d14;s14;s6;s1;s2;s7;s8;s9;s15;s15;s16;s16;s17;s24;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;-1.9548,2.7098,0;-2.4543,1.8417,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-.9769,2.5007,0;-1.7848,1.0968,0;4.3437,-.5122,0;3.6046,3.4343,0;2.9644,4.2025,0;2.6176,3.2625,0;2.6125,1.5125,0;-.8675,1.5063,0;2.5983,-1.5053,0;-.235,3.1712,0;-1.9927,.1186,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;.8712,-.9993,0;.8707,2.0185,0;-2.1582,3.1665,0;-2.9515,1.7894,0;3.9191,1.2491,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;2.1255,3.3511,0;5.6441,-.2695,0;

Duplicates CHEMBL109147

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109147.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109147.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109147.sdf

Formula	C₁₇H₁₁FN₂O₅
MW	342.28
InChIKey	CUCVORLGQPEZOH-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.03
logP	1.6681
PSA	96.68
MR	88.4553
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.79476
PM7_Total_Energy_ev	-4548.80563
PM7_Electronic_Energy_ev	-31595.84863
PM7_Dipole_Debye	7.7133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.263
PM7_LUMO_Energy_ev	-1.948
PM7_COSMO_Area_square_ang	320.03
PM7_COSMO_Volue_cubic_ang	361.6
PM7_Electron_Affinity_ev	1.948
PM7_Ionization_Energy_ev	9.263
PM7_Energy_Gap_ev	7.315
PM7_Global_Hardness_ev	3.6575
PM7_Global_Softness_ev	0.2734107997265892
PM7_Chemical_Potential_ev	-5.6055
PM7_Electronigativity_ev	5.6055
PM7_Back_Donation_Energy_ev	-0.914375
PM7_Electrophilicity_ev	4.295506527682844
OPENEYE_Name	1-cyclopropyl-7-(2,5-dioxopyrrol-1-yl)-6-fluoro-4-oxo-quinoline-3-carboxylic acid
SMILES	c1c2c(cc(c1F)N3C(=O)C=CC3=O)n(cc(c2=O)C(=O)O)C4CC4
Canonical_SMILES	O=C1C=CC(=O)N1c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O
InChI	1/C17H11FN2O5/c18-11-5-9-12(6-13(11)20-14(21)3-4-15(20)22)19(8-1-2-8)7-10(16(9)23)17(24)25/h3-8H,1-2H2,(H,24,25)/f/h24H
InChI_3D	1S/C17H11FN2O5/c18-11-5-9-12(6-13(11)20-14(21)3-4-15(20)22)19(8-1-2-8)7-10(16(9)23)17(24)25/h3-8H,1-2H2,(H,24,25)
AuxInfo	1/1/N:15,16,7,8,1,2,9,17,3,11,6,4,5,12,13,10,14,25,18,19,21,22,20,23,24/E:(1,2)(3,4)(14,15)(21,22)(24,25)/F:15,16,7,8,1,2,9,17,3,11,6,4,5,12,13,10,14,25,18,19,21,22,20,24,23/E:(1,2)(3,4)(14,15)(21,22)/rA:36nCCCCCCCCCCCCCCCCCNNOOOOOFHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;d7;;s3;d9s10;s7;s8;s11;;s15;s15s16;s4s9s17;s5s12s13;d10;d12;d13;d14;s14;s6;s1;s2;s7;s8;s9;s15;s15;s16;s16;s17;s24;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;-1.9548,2.7098,0;-2.4543,1.8417,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-.9769,2.5007,0;-1.7848,1.0968,0;4.3437,-.5122,0;3.6046,3.4343,0;2.9644,4.2025,0;2.6176,3.2625,0;2.6125,1.5125,0;-.8675,1.5063,0;2.5983,-1.5053,0;-.235,3.1712,0;-1.9927,.1186,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;.8712,-.9993,0;.8707,2.0185,0;-2.1582,3.1665,0;-2.9515,1.7894,0;3.9191,1.2491,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;2.1255,3.3511,0;5.6441,-.2695,0;
Duplicates	CHEMBL109147
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109147.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109147.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109147.sdf