CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189172 (2531227)

Formula C₂₁H₁₉F₄N₅O₃

MW 465.41

InChIKey DWRFRVIYLMGAJG-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.29

logP 3.1241

PSA 91.56

MR 118.284

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.73449

PM7_Total_Energy_ev -6514.8769

PM7_Electronic_Energy_ev -49187.1735

PM7_Dipole_Debye 7.13778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.738

PM7_LUMO_Energy_ev -1.257

PM7_COSMO_Area_square_ang 432.56

PM7_COSMO_Volue_cubic_ang 495.56

PM7_Electron_Affinity_ev 1.257

PM7_Ionization_Energy_ev 8.738

PM7_Energy_Gap_ev 7.481

PM7_Global_Hardness_ev 3.7405

PM7_Global_Softness_ev 0.26734393797620637

PM7_Chemical_Potential_ev -4.9975

PM7_Electronigativity_ev 4.9975

PM7_Back_Donation_Energy_ev -0.935125

PM7_Electrophilicity_ev 3.3384582609276836

OPENEYE_Name 1-ethyl-6-fluoro-4-oxo-7-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]quinoline-3-carboxylic acid

SMILES c1cnc(nc1C(F)(F)F)N2CCN(CC2)c3cc4c(cc3F)c(=O)c(cn4CC)C(=O)O

Canonical_SMILES CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)c1nccc(n1)C(F)(F)F)c(c2)F

InChI 1/C21H19F4N5O3/c1-2-28-11-13(19(32)33)18(31)12-9-14(22)16(10-15(12)28)29-5-7-30(8-6-29)20-26-4-3-17(27-20)21(23,24)25/h3-4,9-11H,2,5-8H2,1H3,(H,32,33)/f/h32H

InChI_3D 1S/C21H19F4N5O3/c1-2-28-11-13(19(32)33)18(31)12-9-14(22)16(10-15(12)28)29-5-7-30(8-6-29)20-26-4-3-17(27-20)21(23,24)25/h3-4,9-11H,2,5-8H2,1H3,(H,32,33)

AuxInfo 1/1/N:19,20,1,4,15,16,17,18,2,3,11,5,13,8,6,7,9,12,14,10,21,30,31,32,33,22,23,24,25,26,27,28,29/E:(5,6)(7,8)(23,24,25)(32,33)/F:19,20,1,4,15,16,17,18,2,3,11,5,13,8,6,7,9,12,14,10,21,30,31,32,33,22,23,24,25,26,27,29,28/E:(5,6)(7,8)(23,24,25)/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFFHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3s5;s3;s2d7;s1;;;s5;d11s12;s13;;;s15;s16;;s19;s9;s4d10;d9s10;s6s11s20;s7s15s16;s10s17s18;d12;d14;s14;s8;s21;s21;s21;s1;s2;s3;s4;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s29;/rC:-5.2225,3.9934,0;.8707,-.4993,0;.8707,1.5185,0;-4.355,4.501,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;-5.2139,2.9934,0;-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;2.6183,3.5125,0;2.6154,2.5125,0;-6.077,2.4883,0;-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;-.8653,-.5013,0;-5.5719,1.6253,0;-6.582,3.3514,0;-6.9401,1.9833,0;-5.6573,4.2402,0;.8712,-.9993,0;.8707,2.0185,0;-4.3594,5.001,0;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;2.1183,3.5139,0;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 CHEMBL5189172

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189172.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189172.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189172.sdf

Formula	C₂₁H₁₉F₄N₅O₃
MW	465.41
InChIKey	DWRFRVIYLMGAJG-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.29
logP	3.1241
PSA	91.56
MR	118.284
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.73449
PM7_Total_Energy_ev	-6514.8769
PM7_Electronic_Energy_ev	-49187.1735
PM7_Dipole_Debye	7.13778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.738
PM7_LUMO_Energy_ev	-1.257
PM7_COSMO_Area_square_ang	432.56
PM7_COSMO_Volue_cubic_ang	495.56
PM7_Electron_Affinity_ev	1.257
PM7_Ionization_Energy_ev	8.738
PM7_Energy_Gap_ev	7.481
PM7_Global_Hardness_ev	3.7405
PM7_Global_Softness_ev	0.26734393797620637
PM7_Chemical_Potential_ev	-4.9975
PM7_Electronigativity_ev	4.9975
PM7_Back_Donation_Energy_ev	-0.935125
PM7_Electrophilicity_ev	3.3384582609276836
OPENEYE_Name	1-ethyl-6-fluoro-4-oxo-7-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]quinoline-3-carboxylic acid
SMILES	c1cnc(nc1C(F)(F)F)N2CCN(CC2)c3cc4c(cc3F)c(=O)c(cn4CC)C(=O)O
Canonical_SMILES	CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)c1nccc(n1)C(F)(F)F)c(c2)F
InChI	1/C21H19F4N5O3/c1-2-28-11-13(19(32)33)18(31)12-9-14(22)16(10-15(12)28)29-5-7-30(8-6-29)20-26-4-3-17(27-20)21(23,24)25/h3-4,9-11H,2,5-8H2,1H3,(H,32,33)/f/h32H
InChI_3D	1S/C21H19F4N5O3/c1-2-28-11-13(19(32)33)18(31)12-9-14(22)16(10-15(12)28)29-5-7-30(8-6-29)20-26-4-3-17(27-20)21(23,24)25/h3-4,9-11H,2,5-8H2,1H3,(H,32,33)
AuxInfo	1/1/N:19,20,1,4,15,16,17,18,2,3,11,5,13,8,6,7,9,12,14,10,21,30,31,32,33,22,23,24,25,26,27,28,29/E:(5,6)(7,8)(23,24,25)(32,33)/F:19,20,1,4,15,16,17,18,2,3,11,5,13,8,6,7,9,12,14,10,21,30,31,32,33,22,23,24,25,26,27,29,28/E:(5,6)(7,8)(23,24,25)/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFFHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3s5;s3;s2d7;s1;;;s5;d11s12;s13;;;s15;s16;;s19;s9;s4d10;d9s10;s6s11s20;s7s15s16;s10s17s18;d12;d14;s14;s8;s21;s21;s21;s1;s2;s3;s4;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s29;/rC:-5.2225,3.9934,0;.8707,-.4993,0;.8707,1.5185,0;-4.355,4.501,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;-5.2139,2.9934,0;-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;2.6183,3.5125,0;2.6154,2.5125,0;-6.077,2.4883,0;-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;-.8653,-.5013,0;-5.5719,1.6253,0;-6.582,3.3514,0;-6.9401,1.9833,0;-5.6573,4.2402,0;.8712,-.9993,0;.8707,2.0185,0;-4.3594,5.001,0;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;2.1183,3.5139,0;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	CHEMBL5189172
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189172.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189172.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189172.sdf