CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193857_p0 (2536407)

Formula C₂₄H₂₇FN₂O₄

MW 426.49

InChIKey GPKGQGOPSCZLIH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 3.6961

PSA 60.77

MR 118.618

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.53795

PM7_Total_Energy_ev -5330.66714

PM7_Electronic_Energy_ev -43178.08497

PM7_Dipole_Debye 8.04274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.599

PM7_LUMO_Energy_ev -0.722

PM7_COSMO_Area_square_ang 459.26

PM7_COSMO_Volue_cubic_ang 513.54

PM7_Electron_Affinity_ev 0.722

PM7_Ionization_Energy_ev 8.599

PM7_Energy_Gap_ev 7.877

PM7_Global_Hardness_ev 3.9385

PM7_Global_Softness_ev 0.2539037704709915

PM7_Chemical_Potential_ev -4.6605

PM7_Electronigativity_ev 4.6605

PM7_Back_Donation_Energy_ev -0.984625

PM7_Electrophilicity_ev 2.7574279865431

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

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

Canonical_SMILES CCOC(=O)c1cn(Cc2ccc(cc2)F)c2c(c1=O)cc(cc2)OCCCN(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

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

AuxInfo 1/0/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)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-5.1976,.9924,0;-4.3338,2.4936,0;2.6154,2.5125,0;-2.5988,.4962,0;-3.4656,.9949,0;5.2013,-2.017,0;-1.732,-.0025,0;2.6125,1.5125,0;-4.3323,1.4936,0;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;-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;5.4537,-1.5854,0;4.9489,-2.4486,0;-1.9814,-.4359,0;-1.4827,.4308,0;

Duplicates CHEMBL5193857_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193857_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193857_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193857_p0.sdf

Formula	C₂₄H₂₇FN₂O₄
MW	426.49
InChIKey	GPKGQGOPSCZLIH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	3.6961
PSA	60.77
MR	118.618
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.53795
PM7_Total_Energy_ev	-5330.66714
PM7_Electronic_Energy_ev	-43178.08497
PM7_Dipole_Debye	8.04274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.599
PM7_LUMO_Energy_ev	-0.722
PM7_COSMO_Area_square_ang	459.26
PM7_COSMO_Volue_cubic_ang	513.54
PM7_Electron_Affinity_ev	0.722
PM7_Ionization_Energy_ev	8.599
PM7_Energy_Gap_ev	7.877
PM7_Global_Hardness_ev	3.9385
PM7_Global_Softness_ev	0.2539037704709915
PM7_Chemical_Potential_ev	-4.6605
PM7_Electronigativity_ev	4.6605
PM7_Back_Donation_Energy_ev	-0.984625
PM7_Electrophilicity_ev	2.7574279865431
OPENEYE_Name	ethyl 6-[3-(dimethylamino)propoxy]-1-[(4-fluorophenyl)methyl]-4-oxo-quinoline-3-carboxylate
SMILES	c1cc(ccc1Cn2c3ccc(cc3c(=O)c(c2)C(=O)OCC)OCCCN(C)C)F
Canonical_SMILES	CCOC(=O)c1cn(Cc2ccc(cc2)F)c2c(c1=O)cc(cc2)OCCCN(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
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
AuxInfo	1/0/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)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-5.1976,.9924,0;-4.3338,2.4936,0;2.6154,2.5125,0;-2.5988,.4962,0;-3.4656,.9949,0;5.2013,-2.017,0;-1.732,-.0025,0;2.6125,1.5125,0;-4.3323,1.4936,0;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;-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;5.4537,-1.5854,0;4.9489,-2.4486,0;-1.9814,-.4359,0;-1.4827,.4308,0;
Duplicates	CHEMBL5193857_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193857_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193857_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193857_p0.sdf