CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193857_p7 (2536408)

Formula C₂₄H₂₈FN₂O₄

MW 427.5

InChIKey GPKGQGOPSCZLIH-FAPDOGDVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 2.279

PSA 61.97

MR 119.875

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.39453

PM7_Total_Energy_ev -5337.61844

PM7_Electronic_Energy_ev -43620.01474

PM7_Dipole_Debye 37.20121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.47

PM7_LUMO_Energy_ev -4.298

PM7_COSMO_Area_square_ang 462.27

PM7_COSMO_Volue_cubic_ang 517.83

PM7_Electron_Affinity_ev 4.298

PM7_Ionization_Energy_ev 10.47

PM7_Energy_Gap_ev 6.172

PM7_Global_Hardness_ev 3.086

PM7_Global_Softness_ev 0.32404406999351915

PM7_Chemical_Potential_ev -7.384

PM7_Electronigativity_ev 7.384

PM7_Back_Donation_Energy_ev -0.7715

PM7_Electrophilicity_ev 8.83400129617628

OPENEYE_Name 3-[[3-ethoxycarbonyl-1-[(4-fluorophenyl)methyl]-4-oxo-6-quinolyl]oxy]propyl-dimethyl-ammonium

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

Canonical_SMILES CCOC(=O)c1cn(Cc2ccc(cc2)F)c2c(c1=O)cc(cc2)OCCC[NH+](C)C

InChI 1/C24H27FN2O4/c1-4-30-24(29)21-16-27(15-17-6-8-18(25)9-7-17)22-11-10-19(14-20(22)23(21)28)31-13-5-12-26(2)3/h6-11,14,16H,4-5,12-13,15H2,1-3H3/p+1/fC24H28FN2O4/h26H/q+1

InChI_3D 1S/C24H27FN2O4/c1-4-30-24(29)21-16-27(15-17-6-8-18(25)9-7-17)22-11-10-19(14-20(22)23(21)28)31-13-5-12-26(2)3/h6-11,14,16H,4-5,12-13,15H2,1-3H3/p+1

AuxInfo 1/1/N:17,18,19,23,21,1,2,5,6,4,3,22,24,7,20,13,9,12,11,8,15,10,14,16,31,26,25,27,28,30,29/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;;s8;d13s14;s15;;;;s9;;s21;s17;s21;s10s13s20;s18s19s22;d14;d16;s11s24;s16s23;s12;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;/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;6.0645,-2.5218,0;-1.8594,-4.5027,0;-.858,-5.5013,0;2.6154,2.5125,0;-.8624,-2.5013,0;-.8609,-3.5013,0;5.2013,-2.017,0;-.8638,-1.5013,0;2.6125,1.5125,0;-.8594,-4.5013,0;2.5983,-1.5053,0;5.2125,-.017,0;-.8653,-.5013,0;4.3381,-1.5121,0;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;5.8121,-2.9534,0;6.3169,-2.0902,0;6.4961,-2.7743,0;-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;5.4537,-1.5854,0;4.9489,-2.4486,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-.3594,-4.5005,0;

Duplicates CHEMBL5193857_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193857_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193857_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193857_p7.sdf

Formula	C₂₄H₂₈FN₂O₄
MW	427.5
InChIKey	GPKGQGOPSCZLIH-FAPDOGDVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	2.279
PSA	61.97
MR	119.875
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.39453
PM7_Total_Energy_ev	-5337.61844
PM7_Electronic_Energy_ev	-43620.01474
PM7_Dipole_Debye	37.20121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.47
PM7_LUMO_Energy_ev	-4.298
PM7_COSMO_Area_square_ang	462.27
PM7_COSMO_Volue_cubic_ang	517.83
PM7_Electron_Affinity_ev	4.298
PM7_Ionization_Energy_ev	10.47
PM7_Energy_Gap_ev	6.172
PM7_Global_Hardness_ev	3.086
PM7_Global_Softness_ev	0.32404406999351915
PM7_Chemical_Potential_ev	-7.384
PM7_Electronigativity_ev	7.384
PM7_Back_Donation_Energy_ev	-0.7715
PM7_Electrophilicity_ev	8.83400129617628
OPENEYE_Name	3-[[3-ethoxycarbonyl-1-[(4-fluorophenyl)methyl]-4-oxo-6-quinolyl]oxy]propyl-dimethyl-ammonium
SMILES	c1cc(ccc1Cn2c3ccc(cc3c(=O)c(c2)C(=O)OCC)OCCC[NH+](C)C)F
Canonical_SMILES	CCOC(=O)c1cn(Cc2ccc(cc2)F)c2c(c1=O)cc(cc2)OCCC[NH+](C)C
InChI	1/C24H27FN2O4/c1-4-30-24(29)21-16-27(15-17-6-8-18(25)9-7-17)22-11-10-19(14-20(22)23(21)28)31-13-5-12-26(2)3/h6-11,14,16H,4-5,12-13,15H2,1-3H3/p+1/fC24H28FN2O4/h26H/q+1
InChI_3D	1S/C24H27FN2O4/c1-4-30-24(29)21-16-27(15-17-6-8-18(25)9-7-17)22-11-10-19(14-20(22)23(21)28)31-13-5-12-26(2)3/h6-11,14,16H,4-5,12-13,15H2,1-3H3/p+1
AuxInfo	1/1/N:17,18,19,23,21,1,2,5,6,4,3,22,24,7,20,13,9,12,11,8,15,10,14,16,31,26,25,27,28,30,29/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;;s8;d13s14;s15;;;;s9;;s21;s17;s21;s10s13s20;s18s19s22;d14;d16;s11s24;s16s23;s12;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;/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;6.0645,-2.5218,0;-1.8594,-4.5027,0;-.858,-5.5013,0;2.6154,2.5125,0;-.8624,-2.5013,0;-.8609,-3.5013,0;5.2013,-2.017,0;-.8638,-1.5013,0;2.6125,1.5125,0;-.8594,-4.5013,0;2.5983,-1.5053,0;5.2125,-.017,0;-.8653,-.5013,0;4.3381,-1.5121,0;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;5.8121,-2.9534,0;6.3169,-2.0902,0;6.4961,-2.7743,0;-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;5.4537,-1.5854,0;4.9489,-2.4486,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-.3594,-4.5005,0;
Duplicates	CHEMBL5193857_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193857_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193857_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193857_p7.sdf