CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110781_p0 (11665)

Formula C₂₀H₂₂FN₃O₃

MW 371.41

InChIKey QZVSAKBNYDQTJU-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.38

logP 2.461

PSA 65.78

MR 107.647

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.32018

PM7_Total_Energy_ev -4661.18268

PM7_Electronic_Energy_ev -36387.79856

PM7_Dipole_Debye 8.71545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.564

PM7_LUMO_Energy_ev -0.746

PM7_COSMO_Area_square_ang 380.47

PM7_COSMO_Volue_cubic_ang 437.94

PM7_Electron_Affinity_ev 0.746

PM7_Ionization_Energy_ev 8.564

PM7_Energy_Gap_ev 7.818

PM7_Global_Hardness_ev 3.909

PM7_Global_Softness_ev 0.2558199027884369

PM7_Chemical_Potential_ev -4.655

PM7_Electronigativity_ev 4.655

PM7_Back_Donation_Energy_ev -0.97725

PM7_Electrophilicity_ev 2.7716839345101048

OPENEYE_Name 1-cyclopropyl-7-(4-cyclopropylpiperazin-1-yl)-6-fluoro-4-oxo-quinoline-3-carboxylic acid

SMILES c1c2c(cc(c1F)N3CCN(CC3)C4CC4)n(cc(c2=O)C(=O)O)C5CC5

Canonical_SMILES Fc1cc2c(cc1N1CCN(CC1)C1CC1)n(cc(c2=O)C(=O)O)C1CC1

InChI 1/C20H22FN3O3/c21-16-9-14-17(24(13-3-4-13)11-15(19(14)25)20(26)27)10-18(16)23-7-5-22(6-8-23)12-1-2-12/h9-13H,1-8H2,(H,26,27)/f/h26H

InChI_3D 1S/C20H22FN3O3/c21-16-9-14-17(24(13-3-4-13)11-15(19(14)25)20(26)27)10-18(16)23-7-5-22(6-8-23)12-1-2-12/h9-13H,1-8H2,(H,26,27)

AuxInfo 1/1/N:13,14,11,12,17,18,15,16,1,2,7,20,19,3,9,6,4,5,8,10,27,23,22,21,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(26,27)/F:13,14,11,12,17,18,15,16,1,2,7,20,19,3,9,6,4,5,8,10,27,23,22,21,24,26,25/E:(1,2)(3,4)(5,6)(7,8)/rA:49nCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;s9;;s11;;s13;;;s15;s16;s11s12;s13s14;s4s7s19;s5s15s16;s17s18s20;d8;d10;s10;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s26;/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;3.6046,3.4343,0;2.9644,4.2025,0;-3.7903,4.3195,0;-4.7746,4.1433,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;2.6176,3.2625,0;-4.1295,3.3768,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;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;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-3.7918,4.8195,0;-3.2976,4.2343,0;-5.2072,3.8925,0;-4.9467,4.6128,0;-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;2.1255,3.3511,0;-4.45,2.993,0;5.6441,-.2695,0;

Duplicates CHEMBL110781_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110781_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110781_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110781_p0.sdf

Formula	C₂₀H₂₂FN₃O₃
MW	371.41
InChIKey	QZVSAKBNYDQTJU-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.38
logP	2.461
PSA	65.78
MR	107.647
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.32018
PM7_Total_Energy_ev	-4661.18268
PM7_Electronic_Energy_ev	-36387.79856
PM7_Dipole_Debye	8.71545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.564
PM7_LUMO_Energy_ev	-0.746
PM7_COSMO_Area_square_ang	380.47
PM7_COSMO_Volue_cubic_ang	437.94
PM7_Electron_Affinity_ev	0.746
PM7_Ionization_Energy_ev	8.564
PM7_Energy_Gap_ev	7.818
PM7_Global_Hardness_ev	3.909
PM7_Global_Softness_ev	0.2558199027884369
PM7_Chemical_Potential_ev	-4.655
PM7_Electronigativity_ev	4.655
PM7_Back_Donation_Energy_ev	-0.97725
PM7_Electrophilicity_ev	2.7716839345101048
OPENEYE_Name	1-cyclopropyl-7-(4-cyclopropylpiperazin-1-yl)-6-fluoro-4-oxo-quinoline-3-carboxylic acid
SMILES	c1c2c(cc(c1F)N3CCN(CC3)C4CC4)n(cc(c2=O)C(=O)O)C5CC5
Canonical_SMILES	Fc1cc2c(cc1N1CCN(CC1)C1CC1)n(cc(c2=O)C(=O)O)C1CC1
InChI	1/C20H22FN3O3/c21-16-9-14-17(24(13-3-4-13)11-15(19(14)25)20(26)27)10-18(16)23-7-5-22(6-8-23)12-1-2-12/h9-13H,1-8H2,(H,26,27)/f/h26H
InChI_3D	1S/C20H22FN3O3/c21-16-9-14-17(24(13-3-4-13)11-15(19(14)25)20(26)27)10-18(16)23-7-5-22(6-8-23)12-1-2-12/h9-13H,1-8H2,(H,26,27)
AuxInfo	1/1/N:13,14,11,12,17,18,15,16,1,2,7,20,19,3,9,6,4,5,8,10,27,23,22,21,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(26,27)/F:13,14,11,12,17,18,15,16,1,2,7,20,19,3,9,6,4,5,8,10,27,23,22,21,24,26,25/E:(1,2)(3,4)(5,6)(7,8)/rA:49nCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;s9;;s11;;s13;;;s15;s16;s11s12;s13s14;s4s7s19;s5s15s16;s17s18s20;d8;d10;s10;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s26;/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;3.6046,3.4343,0;2.9644,4.2025,0;-3.7903,4.3195,0;-4.7746,4.1433,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;2.6176,3.2625,0;-4.1295,3.3768,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;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;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-3.7918,4.8195,0;-3.2976,4.2343,0;-5.2072,3.8925,0;-4.9467,4.6128,0;-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;2.1255,3.3511,0;-4.45,2.993,0;5.6441,-.2695,0;
Duplicates	CHEMBL110781_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110781_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110781_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110781_p0.sdf