CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187446_p0 (2529363)

Formula C₂₂H₂₃FN₂O₄

MW 398.43

InChIKey AWANCHTYHZMSOF-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 3.2176

PSA 71.77

MR 109.49

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.37062

PM7_Total_Energy_ev -5031.06076

PM7_Electronic_Energy_ev -38697.15194

PM7_Dipole_Debye 8.99878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.708

PM7_LUMO_Energy_ev -0.823

PM7_COSMO_Area_square_ang 419.42

PM7_COSMO_Volue_cubic_ang 471.14

PM7_Electron_Affinity_ev 0.823

PM7_Ionization_Energy_ev 8.708

PM7_Energy_Gap_ev 7.885

PM7_Global_Hardness_ev 3.9425

PM7_Global_Softness_ev 0.2536461636017755

PM7_Chemical_Potential_ev -4.7655

PM7_Electronigativity_ev 4.7655

PM7_Back_Donation_Energy_ev -0.985625

PM7_Electrophilicity_ev 2.8801509511731136

OPENEYE_Name 6-[3-(dimethylamino)propoxy]-1-[(4-fluorophenyl)methyl]-4-oxo-quinoline-3-carboxylic acid

SMILES c1cc(ccc1Cn2c3ccc(cc3c(=O)c(c2)C(=O)O)OCCCN(C)C)F

Canonical_SMILES CN(CCCOc1ccc2c(c1)c(=O)c(cn2Cc1ccc(cc1)F)C(=O)O)C

InChI 1/C22H23FN2O4/c1-24(2)10-3-11-29-17-8-9-20-18(12-17)21(26)19(22(27)28)14-25(20)13-15-4-6-16(23)7-5-15/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,27,28)/f/h27H

InChI_3D 1S/C22H23FN2O4/c1-24(2)10-3-11-29-17-8-9-20-18(12-17)21(26)19(22(27)28)14-25(20)13-15-4-6-16(23)7-5-15/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,27,28)

AuxInfo 1/1/N:17,18,20,1,2,5,6,4,3,21,22,7,19,13,9,12,11,8,15,10,14,16,29,24,23,25,26,27,28/E:(1,2)(4,5)(6,7)(27,28)/F:17,18,20,1,2,5,6,4,3,21,22,7,19,13,9,12,11,8,15,10,14,16,29,24,23,25,27,26,28/E:(1,2)(4,5)(6,7)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;;s8;d13s14;s15;;;s9;;s20;s20;s10s13s19;s17s18s21;d14;d16;s16;s11s22;s12;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;/rC:1.7523,4.0125,0;3.4873,4.0075,0;.8707,1.5185,0;0,1.0089,0;1.7552,5.0177,0;3.4902,5.0127,0;.8707,-.4993,0;1.7371,0,0;2.6183,3.5125,0;1.7414,1.0089,0;;2.6242,5.5229,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-5.1976,.9924,0;-4.3338,2.4936,0;2.6154,2.5125,0;-2.5988,.4962,0;-3.4656,.9949,0;-1.732,-.0025,0;2.6125,1.5125,0;-4.3323,1.4936,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;2.6271,6.5229,0;1.3189,3.7632,0;3.9192,3.7556,0;.8707,2.0185,0;-.4338,1.2576,0;1.3222,5.2677,0;3.9247,5.2601,0;.8712,-.9993,0;3.9191,1.2491,0;-4.947,.5597,0;-5.4482,1.425,0;-5.6303,.7417,0;-4.8338,2.4929,0;-3.8338,2.4944,0;-4.3345,2.9936,0;3.1154,2.511,0;2.1154,2.514,0;-2.3494,.9296,0;-2.8482,.0628,0;-3.7149,.5615,0;-3.2162,1.4283,0;-1.9814,-.4359,0;-1.4827,.4308,0;5.6441,-.2694,0;

Duplicates CHEMBL5187446_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187446_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187446_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187446_p0.sdf

Formula	C₂₂H₂₃FN₂O₄
MW	398.43
InChIKey	AWANCHTYHZMSOF-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	3.2176
PSA	71.77
MR	109.49
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.37062
PM7_Total_Energy_ev	-5031.06076
PM7_Electronic_Energy_ev	-38697.15194
PM7_Dipole_Debye	8.99878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.708
PM7_LUMO_Energy_ev	-0.823
PM7_COSMO_Area_square_ang	419.42
PM7_COSMO_Volue_cubic_ang	471.14
PM7_Electron_Affinity_ev	0.823
PM7_Ionization_Energy_ev	8.708
PM7_Energy_Gap_ev	7.885
PM7_Global_Hardness_ev	3.9425
PM7_Global_Softness_ev	0.2536461636017755
PM7_Chemical_Potential_ev	-4.7655
PM7_Electronigativity_ev	4.7655
PM7_Back_Donation_Energy_ev	-0.985625
PM7_Electrophilicity_ev	2.8801509511731136
OPENEYE_Name	6-[3-(dimethylamino)propoxy]-1-[(4-fluorophenyl)methyl]-4-oxo-quinoline-3-carboxylic acid
SMILES	c1cc(ccc1Cn2c3ccc(cc3c(=O)c(c2)C(=O)O)OCCCN(C)C)F
Canonical_SMILES	CN(CCCOc1ccc2c(c1)c(=O)c(cn2Cc1ccc(cc1)F)C(=O)O)C
InChI	1/C22H23FN2O4/c1-24(2)10-3-11-29-17-8-9-20-18(12-17)21(26)19(22(27)28)14-25(20)13-15-4-6-16(23)7-5-15/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,27,28)/f/h27H
InChI_3D	1S/C22H23FN2O4/c1-24(2)10-3-11-29-17-8-9-20-18(12-17)21(26)19(22(27)28)14-25(20)13-15-4-6-16(23)7-5-15/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,27,28)
AuxInfo	1/1/N:17,18,20,1,2,5,6,4,3,21,22,7,19,13,9,12,11,8,15,10,14,16,29,24,23,25,26,27,28/E:(1,2)(4,5)(6,7)(27,28)/F:17,18,20,1,2,5,6,4,3,21,22,7,19,13,9,12,11,8,15,10,14,16,29,24,23,25,27,26,28/E:(1,2)(4,5)(6,7)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;;s8;d13s14;s15;;;s9;;s20;s20;s10s13s19;s17s18s21;d14;d16;s16;s11s22;s12;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;/rC:1.7523,4.0125,0;3.4873,4.0075,0;.8707,1.5185,0;0,1.0089,0;1.7552,5.0177,0;3.4902,5.0127,0;.8707,-.4993,0;1.7371,0,0;2.6183,3.5125,0;1.7414,1.0089,0;;2.6242,5.5229,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-5.1976,.9924,0;-4.3338,2.4936,0;2.6154,2.5125,0;-2.5988,.4962,0;-3.4656,.9949,0;-1.732,-.0025,0;2.6125,1.5125,0;-4.3323,1.4936,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;2.6271,6.5229,0;1.3189,3.7632,0;3.9192,3.7556,0;.8707,2.0185,0;-.4338,1.2576,0;1.3222,5.2677,0;3.9247,5.2601,0;.8712,-.9993,0;3.9191,1.2491,0;-4.947,.5597,0;-5.4482,1.425,0;-5.6303,.7417,0;-4.8338,2.4929,0;-3.8338,2.4944,0;-4.3345,2.9936,0;3.1154,2.511,0;2.1154,2.514,0;-2.3494,.9296,0;-2.8482,.0628,0;-3.7149,.5615,0;-3.2162,1.4283,0;-1.9814,-.4359,0;-1.4827,.4308,0;5.6441,-.2694,0;
Duplicates	CHEMBL5187446_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187446_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187446_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187446_p0.sdf