CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105388 (5589)

Formula C₂₂H₂₀F₂N₄O₃

MW 426.42

InChIKey MQVIRKXWEZGJTB-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 1

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 0.02

logP 3.1644

PSA 78.67

MR 118.138

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.37034

PM7_Total_Energy_ev -5531.83979

PM7_Electronic_Energy_ev -44151.58749

PM7_Dipole_Debye 7.95002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.583

PM7_LUMO_Energy_ev -0.956

PM7_COSMO_Area_square_ang 406.81

PM7_COSMO_Volue_cubic_ang 469.54

PM7_Electron_Affinity_ev 0.956

PM7_Ionization_Energy_ev 8.583

PM7_Energy_Gap_ev 7.627

PM7_Global_Hardness_ev 3.8135

PM7_Global_Softness_ev 0.2622263012980202

PM7_Chemical_Potential_ev -4.7695

PM7_Electronigativity_ev 4.7695

PM7_Back_Donation_Energy_ev -0.953375

PM7_Electrophilicity_ev 2.982579028451554

OPENEYE_Name 1-cyclopropyl-6,8-difluoro-4-oxo-7-[4-(2-pyridyl)piperazin-1-yl]quinoline-3-carboxylic acid

SMILES c1ccnc(c1)N2CCN(CC2)c3c(cc4c(c3F)n(cc(c4=O)C(=O)O)C5CC5)F

Canonical_SMILES Fc1cc2c(=O)c(cn(c2c(c1N1CCN(CC1)c1ccccn1)F)C1CC1)C(=O)O

InChI 1/C22H20F2N4O3/c23-16-11-14-19(28(13-4-5-13)12-15(21(14)29)22(30)31)18(24)20(16)27-9-7-26(8-10-27)17-3-1-2-6-25-17/h1-3,6,11-13H,4-5,7-10H2,(H,30,31)/f/h30H

InChI_3D 1S/C22H20F2N4O3/c23-16-11-14-19(28(13-4-5-13)12-15(21(14)29)22(30)31)18(24)20(16)27-9-7-26(8-10-27)17-3-1-2-6-25-17/h1-3,6,11-13H,4-5,7-10H2,(H,30,31)

AuxInfo 1/1/N:1,2,3,16,17,5,20,21,18,19,4,12,22,6,14,9,11,10,7,8,13,15,30,31,23,26,25,24,27,28,29/E:(4,5)(7,8)(9,10)(30,31)/F:1,2,3,16,17,5,20,21,18,19,4,12,22,6,14,9,11,10,7,8,13,15,30,31,23,26,25,24,27,29,28/E:(4,5)(7,8)(9,10)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;s6;;s4d8;d7s8;d3;;s6;d12s13;s14;;s16;;;s18;s19;s16s17;d5s11;s7s12s22;s8s18s19;s11s20s21;d13;d15;s15;s9;s10;s1;s2;s3;s4;s5;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s29;/rC:-5.214,2.9934,0;-5.2228,3.9934,0;-4.3464,2.496,0;.8707,-.4993,0;-4.3552,4.5011,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;.8707,1.5185,0;-3.4789,3.0037,0;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;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;2.6176,3.2625,0;-3.4789,4.0089,0;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;.8707,2.5185,0;-5.6455,2.7408,0;-5.6576,4.2402,0;-4.3442,1.996,0;.8712,-.9993,0;-4.3597,5.0011,0;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;-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;5.6441,-.2694,0;

Duplicates CHEMBL105388

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105388.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105388.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105388.sdf

Formula	C₂₂H₂₀F₂N₄O₃
MW	426.42
InChIKey	MQVIRKXWEZGJTB-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	1
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	0.02
logP	3.1644
PSA	78.67
MR	118.138
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.37034
PM7_Total_Energy_ev	-5531.83979
PM7_Electronic_Energy_ev	-44151.58749
PM7_Dipole_Debye	7.95002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.583
PM7_LUMO_Energy_ev	-0.956
PM7_COSMO_Area_square_ang	406.81
PM7_COSMO_Volue_cubic_ang	469.54
PM7_Electron_Affinity_ev	0.956
PM7_Ionization_Energy_ev	8.583
PM7_Energy_Gap_ev	7.627
PM7_Global_Hardness_ev	3.8135
PM7_Global_Softness_ev	0.2622263012980202
PM7_Chemical_Potential_ev	-4.7695
PM7_Electronigativity_ev	4.7695
PM7_Back_Donation_Energy_ev	-0.953375
PM7_Electrophilicity_ev	2.982579028451554
OPENEYE_Name	1-cyclopropyl-6,8-difluoro-4-oxo-7-[4-(2-pyridyl)piperazin-1-yl]quinoline-3-carboxylic acid
SMILES	c1ccnc(c1)N2CCN(CC2)c3c(cc4c(c3F)n(cc(c4=O)C(=O)O)C5CC5)F
Canonical_SMILES	Fc1cc2c(=O)c(cn(c2c(c1N1CCN(CC1)c1ccccn1)F)C1CC1)C(=O)O
InChI	1/C22H20F2N4O3/c23-16-11-14-19(28(13-4-5-13)12-15(21(14)29)22(30)31)18(24)20(16)27-9-7-26(8-10-27)17-3-1-2-6-25-17/h1-3,6,11-13H,4-5,7-10H2,(H,30,31)/f/h30H
InChI_3D	1S/C22H20F2N4O3/c23-16-11-14-19(28(13-4-5-13)12-15(21(14)29)22(30)31)18(24)20(16)27-9-7-26(8-10-27)17-3-1-2-6-25-17/h1-3,6,11-13H,4-5,7-10H2,(H,30,31)
AuxInfo	1/1/N:1,2,3,16,17,5,20,21,18,19,4,12,22,6,14,9,11,10,7,8,13,15,30,31,23,26,25,24,27,28,29/E:(4,5)(7,8)(9,10)(30,31)/F:1,2,3,16,17,5,20,21,18,19,4,12,22,6,14,9,11,10,7,8,13,15,30,31,23,26,25,24,27,29,28/E:(4,5)(7,8)(9,10)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;s6;;s4d8;d7s8;d3;;s6;d12s13;s14;;s16;;;s18;s19;s16s17;d5s11;s7s12s22;s8s18s19;s11s20s21;d13;d15;s15;s9;s10;s1;s2;s3;s4;s5;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s29;/rC:-5.214,2.9934,0;-5.2228,3.9934,0;-4.3464,2.496,0;.8707,-.4993,0;-4.3552,4.5011,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;.8707,1.5185,0;-3.4789,3.0037,0;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;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;2.6176,3.2625,0;-3.4789,4.0089,0;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;.8707,2.5185,0;-5.6455,2.7408,0;-5.6576,4.2402,0;-4.3442,1.996,0;.8712,-.9993,0;-4.3597,5.0011,0;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;-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;5.6441,-.2694,0;
Duplicates	CHEMBL105388
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105388.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105388.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105388.sdf