CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103925 (4043)

Formula C₂₀H₁₉F₃N₆O₄

MW 464.41

InChIKey LKZQJBNSJPYCGL-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.23

logP 1.9331

PSA 112.82

MR 118.851

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.33114

PM7_Total_Energy_ev -6406.10537

PM7_Electronic_Energy_ev -52959.92153

PM7_Dipole_Debye 6.49331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.897

PM7_LUMO_Energy_ev -1.455

PM7_COSMO_Area_square_ang 404.13

PM7_COSMO_Volue_cubic_ang 490.53

PM7_Electron_Affinity_ev 1.455

PM7_Ionization_Energy_ev 8.897

PM7_Energy_Gap_ev 7.442

PM7_Global_Hardness_ev 3.721

PM7_Global_Softness_ev 0.26874496103198064

PM7_Chemical_Potential_ev -5.176

PM7_Electronigativity_ev 5.176

PM7_Back_Donation_Energy_ev -0.93025

PM7_Electrophilicity_ev 3.5999699005643646

OPENEYE_Name 8-(difluoromethoxy)-6-fluoro-1-(methylamino)-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid

SMILES c1cnc(nc1)N2CCN(CC2)c3c(c4c(cc3F)c(=O)c(cn4NC)C(=O)O)OC(F)F

Canonical_SMILES CNn1cc(C(=O)O)c(=O)c2c1c(OC(F)F)c(N1CCN(CC1)c1ncccn1)c(c2)F

InChI 1/C20H19F3N6O4/c1-24-29-10-12(18(31)32)16(30)11-9-13(21)15(17(14(11)29)33-19(22)23)27-5-7-28(8-6-27)20-25-3-2-4-26-20/h2-4,9-10,19,24H,5-8H2,1H3,(H,31,32)/f/h31H

InChI_3D 1S/C20H19F3N6O4/c1-24-29-10-12(18(31)32)16(30)11-9-13(21)15(17(14(11)29)33-19(22)23)27-5-7-28(8-6-27)20-25-3-2-4-26-20/h2-4,9-10,19,24H,5-8H2,1H3,(H,31,32)

AuxInfo 1/1/N:19,1,3,4,15,16,17,18,2,11,5,13,9,6,7,12,8,14,20,10,31,32,33,26,21,22,24,25,23,27,28,29,30/E:(3,4)(5,6)(7,8)(22,23)(25,26)(31,32)/F:19,1,3,4,15,16,17,18,2,11,5,13,9,6,7,12,8,14,20,10,31,32,33,26,21,22,24,25,23,27,29,28,30/E:(3,4)(5,6)(7,8)(22,23)(25,26)/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s5;;d6s7;s2d7;;;s5;d11s12;s13;;;s15;s16;;;s3d10;d4s10;s6s11;s7s15s16;s10s17s18;s19s23;d12;d14;s14;s8s20;s9;s20;s20;s1;s2;s3;s4;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s26;s29;/rC:-5.2225,3.9934,0;.8707,-.4993,0;-4.355,4.501,0;-5.2139,2.9934,0;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;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;3.4829,3.01,0;1.7367,3.7685,0;-3.4789,4.0087,0;-4.3463,2.4961,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.6154,2.5125,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;.8707,3.2685,0;-.8653,-.5013,0;1.2367,4.6345,0;2.6028,4.2685,0;-5.6573,4.2402,0;.8712,-.9993,0;-4.3594,5.001,0;-5.6454,2.7409,0;3.9191,1.2491,0;-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;3.7316,2.5762,0;3.2342,3.4437,0;3.9166,3.2587,0;1.9867,3.3355,0;2.1831,2.7638,0;5.6441,-.2694,0;

Duplicates CHEMBL103925

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103925.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103925.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103925.sdf

Formula	C₂₀H₁₉F₃N₆O₄
MW	464.41
InChIKey	LKZQJBNSJPYCGL-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.23
logP	1.9331
PSA	112.82
MR	118.851
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.33114
PM7_Total_Energy_ev	-6406.10537
PM7_Electronic_Energy_ev	-52959.92153
PM7_Dipole_Debye	6.49331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.897
PM7_LUMO_Energy_ev	-1.455
PM7_COSMO_Area_square_ang	404.13
PM7_COSMO_Volue_cubic_ang	490.53
PM7_Electron_Affinity_ev	1.455
PM7_Ionization_Energy_ev	8.897
PM7_Energy_Gap_ev	7.442
PM7_Global_Hardness_ev	3.721
PM7_Global_Softness_ev	0.26874496103198064
PM7_Chemical_Potential_ev	-5.176
PM7_Electronigativity_ev	5.176
PM7_Back_Donation_Energy_ev	-0.93025
PM7_Electrophilicity_ev	3.5999699005643646
OPENEYE_Name	8-(difluoromethoxy)-6-fluoro-1-(methylamino)-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
SMILES	c1cnc(nc1)N2CCN(CC2)c3c(c4c(cc3F)c(=O)c(cn4NC)C(=O)O)OC(F)F
Canonical_SMILES	CNn1cc(C(=O)O)c(=O)c2c1c(OC(F)F)c(N1CCN(CC1)c1ncccn1)c(c2)F
InChI	1/C20H19F3N6O4/c1-24-29-10-12(18(31)32)16(30)11-9-13(21)15(17(14(11)29)33-19(22)23)27-5-7-28(8-6-27)20-25-3-2-4-26-20/h2-4,9-10,19,24H,5-8H2,1H3,(H,31,32)/f/h31H
InChI_3D	1S/C20H19F3N6O4/c1-24-29-10-12(18(31)32)16(30)11-9-13(21)15(17(14(11)29)33-19(22)23)27-5-7-28(8-6-27)20-25-3-2-4-26-20/h2-4,9-10,19,24H,5-8H2,1H3,(H,31,32)
AuxInfo	1/1/N:19,1,3,4,15,16,17,18,2,11,5,13,9,6,7,12,8,14,20,10,31,32,33,26,21,22,24,25,23,27,28,29,30/E:(3,4)(5,6)(7,8)(22,23)(25,26)(31,32)/F:19,1,3,4,15,16,17,18,2,11,5,13,9,6,7,12,8,14,20,10,31,32,33,26,21,22,24,25,23,27,29,28,30/E:(3,4)(5,6)(7,8)(22,23)(25,26)/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s5;;d6s7;s2d7;;;s5;d11s12;s13;;;s15;s16;;;s3d10;d4s10;s6s11;s7s15s16;s10s17s18;s19s23;d12;d14;s14;s8s20;s9;s20;s20;s1;s2;s3;s4;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s26;s29;/rC:-5.2225,3.9934,0;.8707,-.4993,0;-4.355,4.501,0;-5.2139,2.9934,0;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;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;3.4829,3.01,0;1.7367,3.7685,0;-3.4789,4.0087,0;-4.3463,2.4961,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.6154,2.5125,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;.8707,3.2685,0;-.8653,-.5013,0;1.2367,4.6345,0;2.6028,4.2685,0;-5.6573,4.2402,0;.8712,-.9993,0;-4.3594,5.001,0;-5.6454,2.7409,0;3.9191,1.2491,0;-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;3.7316,2.5762,0;3.2342,3.4437,0;3.9166,3.2587,0;1.9867,3.3355,0;2.1831,2.7638,0;5.6441,-.2694,0;
Duplicates	CHEMBL103925
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103925.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103925.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103925.sdf