CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187446_p7 (2529364)

Formula C₂₂H₂₃FN₂O₄

MW 398.43

InChIKey AWANCHTYHZMSOF-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

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 1.37

logP 1.8005

PSA 72.97

MR 110.748

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.89986

PM7_Total_Energy_ev -5028.96761

PM7_Electronic_Energy_ev -42072.22972

PM7_Dipole_Debye 19.44251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.931

PM7_LUMO_Energy_ev -0.836

PM7_COSMO_Area_square_ang 373.89

PM7_COSMO_Volue_cubic_ang 474.26

PM7_Electron_Affinity_ev 0.836

PM7_Ionization_Energy_ev 7.931

PM7_Energy_Gap_ev 7.095

PM7_Global_Hardness_ev 3.5475

PM7_Global_Softness_ev 0.28188865398167723

PM7_Chemical_Potential_ev -4.3835

PM7_Electronigativity_ev 4.3835

PM7_Back_Donation_Energy_ev -0.886875

PM7_Electrophilicity_ev 2.708255426356589

OPENEYE_Name 6-[3-(dimethylammonio)propoxy]-1-[(4-fluorophenyl)methyl]-4-oxo-quinoline-3-carboxylate

SMILES c1cc(ccc1Cn2c3ccc(cc3c(=O)c(c2)C(=O)[O-])OCCC[NH+](C)C)F

Canonical_SMILES C[NH+](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/h24H

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)/p+1

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:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OFHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;-1.8594,-4.5027,0;-.858,-5.5013,0;2.6154,2.5125,0;-.8624,-2.5013,0;-.8609,-3.5013,0;-.8638,-1.5013,0;2.6125,1.5125,0;-.8594,-4.5013,0;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;-1.8602,-4.0027,0;-1.8587,-5.0027,0;-2.3594,-4.5035,0;-.358,-5.5005,0;-1.358,-5.502,0;-.8572,-6.0013,0;3.1154,2.511,0;2.1154,2.514,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-1.3609,-3.502,0;-.3609,-3.5005,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-.3594,-4.5005,0;

Duplicates CHEMBL5187446_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187446_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187446_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187446_p7.sdf

Formula	C₂₂H₂₃FN₂O₄
MW	398.43
InChIKey	AWANCHTYHZMSOF-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
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	1.37
logP	1.8005
PSA	72.97
MR	110.748
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.89986
PM7_Total_Energy_ev	-5028.96761
PM7_Electronic_Energy_ev	-42072.22972
PM7_Dipole_Debye	19.44251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.931
PM7_LUMO_Energy_ev	-0.836
PM7_COSMO_Area_square_ang	373.89
PM7_COSMO_Volue_cubic_ang	474.26
PM7_Electron_Affinity_ev	0.836
PM7_Ionization_Energy_ev	7.931
PM7_Energy_Gap_ev	7.095
PM7_Global_Hardness_ev	3.5475
PM7_Global_Softness_ev	0.28188865398167723
PM7_Chemical_Potential_ev	-4.3835
PM7_Electronigativity_ev	4.3835
PM7_Back_Donation_Energy_ev	-0.886875
PM7_Electrophilicity_ev	2.708255426356589
OPENEYE_Name	6-[3-(dimethylammonio)propoxy]-1-[(4-fluorophenyl)methyl]-4-oxo-quinoline-3-carboxylate
SMILES	c1cc(ccc1Cn2c3ccc(cc3c(=O)c(c2)C(=O)[O-])OCCC[NH+](C)C)F
Canonical_SMILES	C[NH+](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/h24H
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)/p+1
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:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OFHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;-1.8594,-4.5027,0;-.858,-5.5013,0;2.6154,2.5125,0;-.8624,-2.5013,0;-.8609,-3.5013,0;-.8638,-1.5013,0;2.6125,1.5125,0;-.8594,-4.5013,0;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;-1.8602,-4.0027,0;-1.8587,-5.0027,0;-2.3594,-4.5035,0;-.358,-5.5005,0;-1.358,-5.502,0;-.8572,-6.0013,0;3.1154,2.511,0;2.1154,2.514,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-1.3609,-3.502,0;-.3609,-3.5005,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-.3594,-4.5005,0;
Duplicates	CHEMBL5187446_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187446_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187446_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187446_p7.sdf