CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187935 (2529874)

Formula C₂₁H₂₂FN₅O₃

MW 411.44

InChIKey AFHPMCQGAOJIPQ-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

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 -0.84

logP 2.4137

PSA 91.56

MR 118.248

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.14467

PM7_Total_Energy_ev -5158.16416

PM7_Electronic_Energy_ev -41156.59431

PM7_Dipole_Debye 9.75913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.571

PM7_LUMO_Energy_ev -0.784

PM7_COSMO_Area_square_ang 411.52

PM7_COSMO_Volue_cubic_ang 465.63

PM7_Electron_Affinity_ev 0.784

PM7_Ionization_Energy_ev 8.571

PM7_Energy_Gap_ev 7.787

PM7_Global_Hardness_ev 3.8935

PM7_Global_Softness_ev 0.2568383202773854

PM7_Chemical_Potential_ev -4.6775

PM7_Electronigativity_ev 4.6775

PM7_Back_Donation_Energy_ev -0.973375

PM7_Electrophilicity_ev 2.8096836072942084

OPENEYE_Name 1-ethyl-6-fluoro-7-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid

SMILES c1c2c(cc(c1F)N3CCN(CC3)c4ncc(cn4)C)n(cc(c2=O)C(=O)O)CC

Canonical_SMILES CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)c1ncc(cn1)C)c(c2)F

InChI 1/C21H22FN5O3/c1-3-25-12-15(20(29)30)19(28)14-8-16(22)18(9-17(14)25)26-4-6-27(7-5-26)21-23-10-13(2)11-24-21/h8-12H,3-7H2,1-2H3,(H,29,30)/f/h29H

InChI_3D 1S/C21H22FN5O3/c1-3-25-12-15(20(29)30)19(28)14-8-16(22)18(9-17(14)25)26-4-6-27(7-5-26)21-23-10-13(2)11-24-21/h8-12H,3-7H2,1-2H3,(H,29,30)

AuxInfo 1/1/N:20,19,21,15,16,17,18,1,2,3,4,11,6,5,13,9,7,8,12,14,10,30,22,23,24,25,26,27,28,29/E:(4,5)(6,7)(10,11)(23,24)(29,30)/F:20,19,21,15,16,17,18,1,2,3,4,11,6,5,13,9,7,8,12,14,10,30,22,23,24,25,26,27,29,28/E:(4,5)(6,7)(10,11)(23,24)/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d3s4;d2s5;s2;s1d8;;;s5;d11s12;s13;;;s15;s16;s6;;s20;s3d10;d4s10;s7s11s21;s8s15s16;s10s17s18;d12;d14;s14;s9;s1;s2;s3;s4;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s29;/rC:.8707,-.4993,0;.8707,1.5185,0;-4.355,4.501,0;-5.2139,2.9934,0;1.7371,0,0;-5.2225,3.9934,0;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;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;-6.0921,4.4871,0;2.6183,3.5125,0;2.6154,2.5125,0;-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;.8712,-.9993,0;.8707,2.0185,0;-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;-6.339,4.0523,0;-6.5269,4.7339,0;-5.8453,4.9219,0;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 CHEMBL5187935

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187935.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187935.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187935.sdf

Formula	C₂₁H₂₂FN₅O₃
MW	411.44
InChIKey	AFHPMCQGAOJIPQ-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
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	-0.84
logP	2.4137
PSA	91.56
MR	118.248
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.14467
PM7_Total_Energy_ev	-5158.16416
PM7_Electronic_Energy_ev	-41156.59431
PM7_Dipole_Debye	9.75913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.571
PM7_LUMO_Energy_ev	-0.784
PM7_COSMO_Area_square_ang	411.52
PM7_COSMO_Volue_cubic_ang	465.63
PM7_Electron_Affinity_ev	0.784
PM7_Ionization_Energy_ev	8.571
PM7_Energy_Gap_ev	7.787
PM7_Global_Hardness_ev	3.8935
PM7_Global_Softness_ev	0.2568383202773854
PM7_Chemical_Potential_ev	-4.6775
PM7_Electronigativity_ev	4.6775
PM7_Back_Donation_Energy_ev	-0.973375
PM7_Electrophilicity_ev	2.8096836072942084
OPENEYE_Name	1-ethyl-6-fluoro-7-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid
SMILES	c1c2c(cc(c1F)N3CCN(CC3)c4ncc(cn4)C)n(cc(c2=O)C(=O)O)CC
Canonical_SMILES	CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)c1ncc(cn1)C)c(c2)F
InChI	1/C21H22FN5O3/c1-3-25-12-15(20(29)30)19(28)14-8-16(22)18(9-17(14)25)26-4-6-27(7-5-26)21-23-10-13(2)11-24-21/h8-12H,3-7H2,1-2H3,(H,29,30)/f/h29H
InChI_3D	1S/C21H22FN5O3/c1-3-25-12-15(20(29)30)19(28)14-8-16(22)18(9-17(14)25)26-4-6-27(7-5-26)21-23-10-13(2)11-24-21/h8-12H,3-7H2,1-2H3,(H,29,30)
AuxInfo	1/1/N:20,19,21,15,16,17,18,1,2,3,4,11,6,5,13,9,7,8,12,14,10,30,22,23,24,25,26,27,28,29/E:(4,5)(6,7)(10,11)(23,24)(29,30)/F:20,19,21,15,16,17,18,1,2,3,4,11,6,5,13,9,7,8,12,14,10,30,22,23,24,25,26,27,29,28/E:(4,5)(6,7)(10,11)(23,24)/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d3s4;d2s5;s2;s1d8;;;s5;d11s12;s13;;;s15;s16;s6;;s20;s3d10;d4s10;s7s11s21;s8s15s16;s10s17s18;d12;d14;s14;s9;s1;s2;s3;s4;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s29;/rC:.8707,-.4993,0;.8707,1.5185,0;-4.355,4.501,0;-5.2139,2.9934,0;1.7371,0,0;-5.2225,3.9934,0;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;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;-6.0921,4.4871,0;2.6183,3.5125,0;2.6154,2.5125,0;-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;.8712,-.9993,0;.8707,2.0185,0;-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;-6.339,4.0523,0;-6.5269,4.7339,0;-5.8453,4.9219,0;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	CHEMBL5187935
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187935.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187935.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187935.sdf