CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103868 (3986)

Formula C₁₆H₁₇FN₄O₄

MW 348.33

InChIKey BWONSKDEHNBHTK-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.42

logP 1.1709

PSA 95.74

MR 95.8383

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.74713

PM7_Total_Energy_ev -4586.02925

PM7_Electronic_Energy_ev -33325.36453

PM7_Dipole_Debye 7.17046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.381

PM7_LUMO_Energy_ev -1.34

PM7_COSMO_Area_square_ang 336.69

PM7_COSMO_Volue_cubic_ang 383.8

PM7_Electron_Affinity_ev 1.34

PM7_Ionization_Energy_ev 9.381

PM7_Energy_Gap_ev 8.041

PM7_Global_Hardness_ev 4.0205

PM7_Global_Softness_ev 0.24872528292500934

PM7_Chemical_Potential_ev -5.3605

PM7_Electronigativity_ev 5.3605

PM7_Back_Donation_Energy_ev -1.005125

PM7_Electrophilicity_ev 3.573555559010073

OPENEYE_Name 1-ethyl-6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid

SMILES c1c2c(nc(c1F)N3CCN(CC3)C=O)n(cc(c2=O)C(=O)O)CC

Canonical_SMILES O=CN1CCN(CC1)c1nc2n(CC)cc(c(=O)c2cc1F)C(=O)O

InChI 1/C16H17FN4O4/c1-2-20-8-11(16(24)25)13(23)10-7-12(17)15(18-14(10)20)21-5-3-19(9-22)4-6-21/h7-9H,2-6H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C16H17FN4O4/c1-2-20-8-11(16(24)25)13(23)10-7-12(17)15(18-14(10)20)21-5-3-19(9-22)4-6-21/h7-9H,2-6H2,1H3,(H,24,25)

AuxInfo 1/1/N:15,16,13,14,11,12,1,6,9,2,8,3,7,4,5,10,25,17,20,18,19,22,21,23,24/E:(3,4)(5,6)(24,25)/F:15,16,13,14,11,12,1,6,9,2,8,3,7,4,5,10,25,17,20,18,19,22,21,24,23/E:(3,4)(5,6)/rA:42nCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;;s8;;;s11;s12;;s15;d4s5;s4s6s16;s5s11s12;s9s13s14;d7;d9;d10;s10;s3;s1;s6;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s24;/rC:.8707,-.4993,0;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;-3.4789,3.0037,0;4.3437,-.5122,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;2.6183,3.5125,0;2.6154,2.5125,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.5983,-1.5053,0;-3.4818,4.0037,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;.8712,-.9993,0;3.9191,1.2491,0;-3.9111,2.7524,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;3.1154,2.511,0;2.1154,2.514,0;5.6441,-.2694,0;

Duplicates CHEMBL103868

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103868.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103868.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103868.sdf

Formula	C₁₆H₁₇FN₄O₄
MW	348.33
InChIKey	BWONSKDEHNBHTK-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.42
logP	1.1709
PSA	95.74
MR	95.8383
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.74713
PM7_Total_Energy_ev	-4586.02925
PM7_Electronic_Energy_ev	-33325.36453
PM7_Dipole_Debye	7.17046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.381
PM7_LUMO_Energy_ev	-1.34
PM7_COSMO_Area_square_ang	336.69
PM7_COSMO_Volue_cubic_ang	383.8
PM7_Electron_Affinity_ev	1.34
PM7_Ionization_Energy_ev	9.381
PM7_Energy_Gap_ev	8.041
PM7_Global_Hardness_ev	4.0205
PM7_Global_Softness_ev	0.24872528292500934
PM7_Chemical_Potential_ev	-5.3605
PM7_Electronigativity_ev	5.3605
PM7_Back_Donation_Energy_ev	-1.005125
PM7_Electrophilicity_ev	3.573555559010073
OPENEYE_Name	1-ethyl-6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILES	c1c2c(nc(c1F)N3CCN(CC3)C=O)n(cc(c2=O)C(=O)O)CC
Canonical_SMILES	O=CN1CCN(CC1)c1nc2n(CC)cc(c(=O)c2cc1F)C(=O)O
InChI	1/C16H17FN4O4/c1-2-20-8-11(16(24)25)13(23)10-7-12(17)15(18-14(10)20)21-5-3-19(9-22)4-6-21/h7-9H,2-6H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C16H17FN4O4/c1-2-20-8-11(16(24)25)13(23)10-7-12(17)15(18-14(10)20)21-5-3-19(9-22)4-6-21/h7-9H,2-6H2,1H3,(H,24,25)
AuxInfo	1/1/N:15,16,13,14,11,12,1,6,9,2,8,3,7,4,5,10,25,17,20,18,19,22,21,23,24/E:(3,4)(5,6)(24,25)/F:15,16,13,14,11,12,1,6,9,2,8,3,7,4,5,10,25,17,20,18,19,22,21,24,23/E:(3,4)(5,6)/rA:42nCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;;s8;;;s11;s12;;s15;d4s5;s4s6s16;s5s11s12;s9s13s14;d7;d9;d10;s10;s3;s1;s6;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s24;/rC:.8707,-.4993,0;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;-3.4789,3.0037,0;4.3437,-.5122,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;2.6183,3.5125,0;2.6154,2.5125,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.5983,-1.5053,0;-3.4818,4.0037,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;.8712,-.9993,0;3.9191,1.2491,0;-3.9111,2.7524,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;3.1154,2.511,0;2.1154,2.514,0;5.6441,-.2694,0;
Duplicates	CHEMBL103868
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103868.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103868.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103868.sdf