CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186132 (100690)

Formula C₁₇H₁₈FN₃O₄

MW 347.35

InChIKey BFGDJPQDLMOZQQ-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.86

logP 1.7759

PSA 82.85

MR 98.0433

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.80247

PM7_Total_Energy_ev -4536.13482

PM7_Electronic_Energy_ev -32937.0896

PM7_Dipole_Debye 8.33622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.801

PM7_LUMO_Energy_ev -0.929

PM7_COSMO_Area_square_ang 344.48

PM7_COSMO_Volue_cubic_ang 391.47

PM7_Electron_Affinity_ev 0.929

PM7_Ionization_Energy_ev 8.801

PM7_Energy_Gap_ev 7.872

PM7_Global_Hardness_ev 3.936

PM7_Global_Softness_ev 0.2540650406504065

PM7_Chemical_Potential_ev -4.865

PM7_Electronigativity_ev 4.865

PM7_Back_Donation_Energy_ev -0.984

PM7_Electrophilicity_ev 3.006634273373984

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

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

Canonical_SMILES O=CN1CCN(CC1)c1cc2n(CC)cc(c(=O)c2cc1F)C(=O)O

InChI 1/C17H18FN3O4/c1-2-20-9-12(17(24)25)16(23)11-7-13(18)15(8-14(11)20)21-5-3-19(10-22)4-6-21/h7-10H,2-6H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C17H18FN3O4/c1-2-20-9-12(17(24)25)16(23)11-7-13(18)15(8-14(11)20)21-5-3-19(10-22)4-6-21/h7-10H,2-6H2,1H3,(H,24,25)

AuxInfo 1/1/N:16,17,14,15,12,13,1,2,7,10,3,9,6,4,5,8,11,25,20,18,19,22,21,23,24/E:(3,4)(5,6)(24,25)/F:16,17,14,15,12,13,1,2,7,10,3,9,6,4,5,8,11,25,20,18,19,22,21,24,23/E:(3,4)(5,6)/rA:43nCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;;s9;;;s12;s13;;s16;s4s7s17;s5s12s13;s10s14s15;d8;d10;d11;s11;s6;s1;s2;s7;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s24;/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;-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;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;.8707,2.0185,0;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,-.2695,0;

Duplicates ChEBI186132

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186132.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186132.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186132.sdf

Formula	C₁₇H₁₈FN₃O₄
MW	347.35
InChIKey	BFGDJPQDLMOZQQ-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.86
logP	1.7759
PSA	82.85
MR	98.0433
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.80247
PM7_Total_Energy_ev	-4536.13482
PM7_Electronic_Energy_ev	-32937.0896
PM7_Dipole_Debye	8.33622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.801
PM7_LUMO_Energy_ev	-0.929
PM7_COSMO_Area_square_ang	344.48
PM7_COSMO_Volue_cubic_ang	391.47
PM7_Electron_Affinity_ev	0.929
PM7_Ionization_Energy_ev	8.801
PM7_Energy_Gap_ev	7.872
PM7_Global_Hardness_ev	3.936
PM7_Global_Softness_ev	0.2540650406504065
PM7_Chemical_Potential_ev	-4.865
PM7_Electronigativity_ev	4.865
PM7_Back_Donation_Energy_ev	-0.984
PM7_Electrophilicity_ev	3.006634273373984
OPENEYE_Name	1-ethyl-6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid
SMILES	c1c2c(cc(c1F)N3CCN(CC3)C=O)n(cc(c2=O)C(=O)O)CC
Canonical_SMILES	O=CN1CCN(CC1)c1cc2n(CC)cc(c(=O)c2cc1F)C(=O)O
InChI	1/C17H18FN3O4/c1-2-20-9-12(17(24)25)16(23)11-7-13(18)15(8-14(11)20)21-5-3-19(10-22)4-6-21/h7-10H,2-6H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C17H18FN3O4/c1-2-20-9-12(17(24)25)16(23)11-7-13(18)15(8-14(11)20)21-5-3-19(10-22)4-6-21/h7-10H,2-6H2,1H3,(H,24,25)
AuxInfo	1/1/N:16,17,14,15,12,13,1,2,7,10,3,9,6,4,5,8,11,25,20,18,19,22,21,23,24/E:(3,4)(5,6)(24,25)/F:16,17,14,15,12,13,1,2,7,10,3,9,6,4,5,8,11,25,20,18,19,22,21,24,23/E:(3,4)(5,6)/rA:43nCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;;s9;;;s12;s13;;s16;s4s7s17;s5s12s13;s10s14s15;d8;d10;d11;s11;s6;s1;s2;s7;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s24;/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;-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;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;.8707,2.0185,0;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,-.2695,0;
Duplicates	ChEBI186132
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186132.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186132.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186132.sdf