CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109315 (9995)

Formula C₂₁H₂₀FN₅O₃

MW 409.42

InChIKey NIGRWIANUIDBDG-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 1

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 -0.98

logP 2.4203

PSA 91.56

MR 115.975

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.80857

PM7_Total_Energy_ev -5129.80778

PM7_Electronic_Energy_ev -40843.56555

PM7_Dipole_Debye 9.05984

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.617

PM7_LUMO_Energy_ev -0.788

PM7_COSMO_Area_square_ang 401.55

PM7_COSMO_Volue_cubic_ang 459.46

PM7_Electron_Affinity_ev 0.788

PM7_Ionization_Energy_ev 8.617

PM7_Energy_Gap_ev 7.829

PM7_Global_Hardness_ev 3.9145

PM7_Global_Softness_ev 0.2554604674926555

PM7_Chemical_Potential_ev -4.7025

PM7_Electronigativity_ev 4.7025

PM7_Back_Donation_Energy_ev -0.978625

PM7_Electrophilicity_ev 2.82456332226338

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

SMILES c1cnc(nc1)N2CCN(CC2)c3cc4c(cc3F)c(=O)c(cn4C5CC5)C(=O)O

Canonical_SMILES OC(=O)c1cn(C2CC2)c2c(c1=O)cc(c(c2)N1CCN(CC1)c1ncccn1)F

InChI 1/C21H20FN5O3/c22-16-10-14-17(27(13-2-3-13)12-15(19(14)28)20(29)30)11-18(16)25-6-8-26(9-7-25)21-23-4-1-5-24-21/h1,4-5,10-13H,2-3,6-9H2,(H,29,30)/f/h29H

InChI_3D 1S/C21H20FN5O3/c22-16-10-14-17(27(13-2-3-13)12-15(19(14)28)20(29)30)11-18(16)25-6-8-26(9-7-25)21-23-4-1-5-24-21/h1,4-5,10-13H,2-3,6-9H2,(H,29,30)

AuxInfo 1/1/N:1,15,16,4,5,17,18,19,20,2,3,11,21,6,13,9,7,8,12,14,10,30,22,23,25,26,24,27,28,29/E:(2,3)(4,5)(6,7)(8,9)(23,24)(29,30)/F:1,15,16,4,5,17,18,19,20,2,3,11,21,6,13,9,7,8,12,14,10,30,22,23,25,26,24,27,29,28/E:(2,3)(4,5)(6,7)(8,9)(23,24)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3s6;s3;s2d8;;;s6;d11s12;s13;;s15;;;s17;s18;s15s16;s4d10;d5s10;s7s11s21;s8s17s18;s10s19s20;d12;d14;s14;s9;s1;s2;s3;s4;s5;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s29;/rC:-5.2225,3.9934,0;.8707,-.4993,0;.8707,1.5185,0;-4.355,4.501,0;-5.2139,2.9934,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;-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;-3.4789,4.0087,0;-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;-5.6573,4.2402,0;.8712,-.9993,0;.8707,2.0185,0;-4.3594,5.001,0;-5.6454,2.7409,0;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,-.2695,0;

Duplicates CHEMBL109315

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109315.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109315.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109315.sdf

Formula	C₂₁H₂₀FN₅O₃
MW	409.42
InChIKey	NIGRWIANUIDBDG-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	1
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	-0.98
logP	2.4203
PSA	91.56
MR	115.975
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.80857
PM7_Total_Energy_ev	-5129.80778
PM7_Electronic_Energy_ev	-40843.56555
PM7_Dipole_Debye	9.05984
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.617
PM7_LUMO_Energy_ev	-0.788
PM7_COSMO_Area_square_ang	401.55
PM7_COSMO_Volue_cubic_ang	459.46
PM7_Electron_Affinity_ev	0.788
PM7_Ionization_Energy_ev	8.617
PM7_Energy_Gap_ev	7.829
PM7_Global_Hardness_ev	3.9145
PM7_Global_Softness_ev	0.2554604674926555
PM7_Chemical_Potential_ev	-4.7025
PM7_Electronigativity_ev	4.7025
PM7_Back_Donation_Energy_ev	-0.978625
PM7_Electrophilicity_ev	2.82456332226338
OPENEYE_Name	1-cyclopropyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
SMILES	c1cnc(nc1)N2CCN(CC2)c3cc4c(cc3F)c(=O)c(cn4C5CC5)C(=O)O
Canonical_SMILES	OC(=O)c1cn(C2CC2)c2c(c1=O)cc(c(c2)N1CCN(CC1)c1ncccn1)F
InChI	1/C21H20FN5O3/c22-16-10-14-17(27(13-2-3-13)12-15(19(14)28)20(29)30)11-18(16)25-6-8-26(9-7-25)21-23-4-1-5-24-21/h1,4-5,10-13H,2-3,6-9H2,(H,29,30)/f/h29H
InChI_3D	1S/C21H20FN5O3/c22-16-10-14-17(27(13-2-3-13)12-15(19(14)28)20(29)30)11-18(16)25-6-8-26(9-7-25)21-23-4-1-5-24-21/h1,4-5,10-13H,2-3,6-9H2,(H,29,30)
AuxInfo	1/1/N:1,15,16,4,5,17,18,19,20,2,3,11,21,6,13,9,7,8,12,14,10,30,22,23,25,26,24,27,28,29/E:(2,3)(4,5)(6,7)(8,9)(23,24)(29,30)/F:1,15,16,4,5,17,18,19,20,2,3,11,21,6,13,9,7,8,12,14,10,30,22,23,25,26,24,27,29,28/E:(2,3)(4,5)(6,7)(8,9)(23,24)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3s6;s3;s2d8;;;s6;d11s12;s13;;s15;;;s17;s18;s15s16;s4d10;d5s10;s7s11s21;s8s17s18;s10s19s20;d12;d14;s14;s9;s1;s2;s3;s4;s5;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s29;/rC:-5.2225,3.9934,0;.8707,-.4993,0;.8707,1.5185,0;-4.355,4.501,0;-5.2139,2.9934,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;-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;-3.4789,4.0087,0;-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;-5.6573,4.2402,0;.8712,-.9993,0;.8707,2.0185,0;-4.3594,5.001,0;-5.6454,2.7409,0;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,-.2695,0;
Duplicates	CHEMBL109315
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109315.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109315.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109315.sdf