CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104288 (4441)

Formula C₂₀H₁₈F₃N₅O₄

MW 449.39

InChIKey JUDIRDPSSBVSCK-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.08

logP 2.2238

PSA 100.79

MR 115.069

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.98612

PM7_Total_Energy_ev -6207.43302

PM7_Electronic_Energy_ev -49827.36846

PM7_Dipole_Debye 5.24293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.03

PM7_LUMO_Energy_ev -1.289

PM7_COSMO_Area_square_ang 394

PM7_COSMO_Volue_cubic_ang 472.1

PM7_Electron_Affinity_ev 1.289

PM7_Ionization_Energy_ev 9.03

PM7_Energy_Gap_ev 7.741

PM7_Global_Hardness_ev 3.8705

PM7_Global_Softness_ev 0.258364552383413

PM7_Chemical_Potential_ev -5.1595

PM7_Electronigativity_ev 5.1595

PM7_Back_Donation_Energy_ev -0.967625

PM7_Electrophilicity_ev 3.4388890647203203

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

SMILES c1cnc(nc1)N2CCN(CC2)c3c(c4c(cc3F)c(=O)c(cn4C)C(=O)O)OC(F)F

Canonical_SMILES FC(Oc1c(N2CCN(CC2)c2ncccn2)c(F)cc2c1n(C)cc(c2=O)C(=O)O)F

InChI 1/C20H18F3N5O4/c1-26-10-12(18(30)31)16(29)11-9-13(21)15(17(14(11)26)32-19(22)23)27-5-7-28(8-6-27)20-24-3-2-4-25-20/h2-4,9-10,19H,5-8H2,1H3,(H,30,31)/f/h30H

InChI_3D 1S/C20H18F3N5O4/c1-26-10-12(18(30)31)16(29)11-9-13(21)15(17(14(11)26)32-19(22)23)27-5-7-28(8-6-27)20-24-3-2-4-25-20/h2-4,9-10,19H,5-8H2,1H3,(H,30,31)

AuxInfo 1/1/N:19,1,3,4,15,16,17,18,2,11,5,13,9,6,7,12,8,14,20,10,30,31,32,21,22,23,24,25,26,27,28,29/E:(3,4)(5,6)(7,8)(22,23)(24,25)(30,31)/F:19,1,3,4,15,16,17,18,2,11,5,13,9,6,7,12,8,14,20,10,30,31,32,21,22,23,24,25,26,28,27,29/E:(3,4)(5,6)(7,8)(22,23)(24,25)/rA:50nCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s5;;d6s7;s2d7;;;s5;d11s12;s13;;;s15;s16;;;s3d10;d4s10;s6s11s19;s7s15s16;s10s17s18;d12;d14;s14;s8s20;s9;s20;s20;s1;s2;s3;s4;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s28;/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;2.6154,2.5125,0;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;2.5983,-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;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;1.9867,3.3355,0;5.6441,-.2694,0;

Duplicates CHEMBL104288

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104288.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104288.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104288.sdf

Formula	C₂₀H₁₈F₃N₅O₄
MW	449.39
InChIKey	JUDIRDPSSBVSCK-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.08
logP	2.2238
PSA	100.79
MR	115.069
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.98612
PM7_Total_Energy_ev	-6207.43302
PM7_Electronic_Energy_ev	-49827.36846
PM7_Dipole_Debye	5.24293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.03
PM7_LUMO_Energy_ev	-1.289
PM7_COSMO_Area_square_ang	394
PM7_COSMO_Volue_cubic_ang	472.1
PM7_Electron_Affinity_ev	1.289
PM7_Ionization_Energy_ev	9.03
PM7_Energy_Gap_ev	7.741
PM7_Global_Hardness_ev	3.8705
PM7_Global_Softness_ev	0.258364552383413
PM7_Chemical_Potential_ev	-5.1595
PM7_Electronigativity_ev	5.1595
PM7_Back_Donation_Energy_ev	-0.967625
PM7_Electrophilicity_ev	3.4388890647203203
OPENEYE_Name	8-(difluoromethoxy)-6-fluoro-1-methyl-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
SMILES	c1cnc(nc1)N2CCN(CC2)c3c(c4c(cc3F)c(=O)c(cn4C)C(=O)O)OC(F)F
Canonical_SMILES	FC(Oc1c(N2CCN(CC2)c2ncccn2)c(F)cc2c1n(C)cc(c2=O)C(=O)O)F
InChI	1/C20H18F3N5O4/c1-26-10-12(18(30)31)16(29)11-9-13(21)15(17(14(11)26)32-19(22)23)27-5-7-28(8-6-27)20-24-3-2-4-25-20/h2-4,9-10,19H,5-8H2,1H3,(H,30,31)/f/h30H
InChI_3D	1S/C20H18F3N5O4/c1-26-10-12(18(30)31)16(29)11-9-13(21)15(17(14(11)26)32-19(22)23)27-5-7-28(8-6-27)20-24-3-2-4-25-20/h2-4,9-10,19H,5-8H2,1H3,(H,30,31)
AuxInfo	1/1/N:19,1,3,4,15,16,17,18,2,11,5,13,9,6,7,12,8,14,20,10,30,31,32,21,22,23,24,25,26,27,28,29/E:(3,4)(5,6)(7,8)(22,23)(24,25)(30,31)/F:19,1,3,4,15,16,17,18,2,11,5,13,9,6,7,12,8,14,20,10,30,31,32,21,22,23,24,25,26,28,27,29/E:(3,4)(5,6)(7,8)(22,23)(24,25)/rA:50nCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s5;;d6s7;s2d7;;;s5;d11s12;s13;;;s15;s16;;;s3d10;d4s10;s6s11s19;s7s15s16;s10s17s18;d12;d14;s14;s8s20;s9;s20;s20;s1;s2;s3;s4;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s28;/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;2.6154,2.5125,0;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;2.5983,-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;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;1.9867,3.3355,0;5.6441,-.2694,0;
Duplicates	CHEMBL104288
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104288.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104288.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104288.sdf