CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188823 (2530818)

Formula C₂₄H₁₈FNO₄

MW 403.41

InChIKey QKWPOLWPSMLJOG-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 4.4661

PSA 68.53

MR 111.853

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.02315

PM7_Total_Energy_ev -5022.70813

PM7_Electronic_Energy_ev -38408.1903

PM7_Dipole_Debye 7.50587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.711

PM7_LUMO_Energy_ev -0.825

PM7_COSMO_Area_square_ang 409.83

PM7_COSMO_Volue_cubic_ang 462.73

PM7_Electron_Affinity_ev 0.825

PM7_Ionization_Energy_ev 8.711

PM7_Energy_Gap_ev 7.886

PM7_Global_Hardness_ev 3.943

PM7_Global_Softness_ev 0.253613999492772

PM7_Chemical_Potential_ev -4.768

PM7_Electronigativity_ev 4.768

PM7_Back_Donation_Energy_ev -0.98575

PM7_Electrophilicity_ev 2.882808014202384

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

SMILES c1ccc(cc1)COc2ccc3c(c2)c(=O)c(cn3Cc4ccc(cc4)F)C(=O)O

Canonical_SMILES Fc1ccc(cc1)Cn1cc(C(=O)O)c(=O)c2c1ccc(c2)OCc1ccccc1

InChI 1/C24H18FNO4/c25-18-8-6-16(7-9-18)13-26-14-21(24(28)29)23(27)20-12-19(10-11-22(20)26)30-15-17-4-2-1-3-5-17/h1-12,14H,13,15H2,(H,28,29)/f/h28H

InChI_3D 1S/C24H18FNO4/c25-18-8-6-16(7-9-18)13-26-14-21(24(28)29)23(27)20-12-19(10-11-22(20)26)30-15-17-4-2-1-3-5-17/h1-12,14H,13,15H2,(H,28,29)

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,11,9,8,12,23,19,24,14,15,18,17,13,21,16,20,22,30,25,26,27,28,29/E:(2,3)(4,5)(6,7)(8,9)(28,29)/F:1,2,3,4,5,6,7,10,11,9,8,12,23,19,24,14,15,18,17,13,21,16,20,22,30,25,26,28,27,29/E:(2,3)(4,5)(6,7)(8,9)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d8;d6;s7;;s12;s6d7;d4s5;s8d13;s9d12;s10d11;;s13;d19s20;s21;s14;s15;s16s19s23;d20;d22;s22;s17s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s23;s23;s24;s24;s28;/rC:-.8594,-4.5117,0;-1.7276,-4.0154,0;.0074,-4.0129,0;-1.7291,-3.0102,0;.0059,-3.0077,0;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;-.8624,-2.5013,0;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;2.6154,2.5125,0;-.8638,-1.5013,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;2.6271,6.5229,0;-.8587,-5.0117,0;-2.1599,-4.2667,0;.4404,-4.2629,0;-2.1632,-2.7622,0;.4393,-2.7583,0;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;3.1154,2.511,0;2.1154,2.514,0;-1.3638,-1.502,0;-.3638,-1.5005,0;5.6441,-.2694,0;

Duplicates CHEMBL5188823

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188823.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188823.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188823.sdf

Formula	C₂₄H₁₈FNO₄
MW	403.41
InChIKey	QKWPOLWPSMLJOG-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	4.4661
PSA	68.53
MR	111.853
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.02315
PM7_Total_Energy_ev	-5022.70813
PM7_Electronic_Energy_ev	-38408.1903
PM7_Dipole_Debye	7.50587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.711
PM7_LUMO_Energy_ev	-0.825
PM7_COSMO_Area_square_ang	409.83
PM7_COSMO_Volue_cubic_ang	462.73
PM7_Electron_Affinity_ev	0.825
PM7_Ionization_Energy_ev	8.711
PM7_Energy_Gap_ev	7.886
PM7_Global_Hardness_ev	3.943
PM7_Global_Softness_ev	0.253613999492772
PM7_Chemical_Potential_ev	-4.768
PM7_Electronigativity_ev	4.768
PM7_Back_Donation_Energy_ev	-0.98575
PM7_Electrophilicity_ev	2.882808014202384
OPENEYE_Name	6-benzyloxy-1-[(4-fluorophenyl)methyl]-4-oxo-quinoline-3-carboxylic acid
SMILES	c1ccc(cc1)COc2ccc3c(c2)c(=O)c(cn3Cc4ccc(cc4)F)C(=O)O
Canonical_SMILES	Fc1ccc(cc1)Cn1cc(C(=O)O)c(=O)c2c1ccc(c2)OCc1ccccc1
InChI	1/C24H18FNO4/c25-18-8-6-16(7-9-18)13-26-14-21(24(28)29)23(27)20-12-19(10-11-22(20)26)30-15-17-4-2-1-3-5-17/h1-12,14H,13,15H2,(H,28,29)/f/h28H
InChI_3D	1S/C24H18FNO4/c25-18-8-6-16(7-9-18)13-26-14-21(24(28)29)23(27)20-12-19(10-11-22(20)26)30-15-17-4-2-1-3-5-17/h1-12,14H,13,15H2,(H,28,29)
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,11,9,8,12,23,19,24,14,15,18,17,13,21,16,20,22,30,25,26,27,28,29/E:(2,3)(4,5)(6,7)(8,9)(28,29)/F:1,2,3,4,5,6,7,10,11,9,8,12,23,19,24,14,15,18,17,13,21,16,20,22,30,25,26,28,27,29/E:(2,3)(4,5)(6,7)(8,9)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d8;d6;s7;;s12;s6d7;d4s5;s8d13;s9d12;s10d11;;s13;d19s20;s21;s14;s15;s16s19s23;d20;d22;s22;s17s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s23;s23;s24;s24;s28;/rC:-.8594,-4.5117,0;-1.7276,-4.0154,0;.0074,-4.0129,0;-1.7291,-3.0102,0;.0059,-3.0077,0;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;-.8624,-2.5013,0;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;2.6154,2.5125,0;-.8638,-1.5013,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;2.6271,6.5229,0;-.8587,-5.0117,0;-2.1599,-4.2667,0;.4404,-4.2629,0;-2.1632,-2.7622,0;.4393,-2.7583,0;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;3.1154,2.511,0;2.1154,2.514,0;-1.3638,-1.502,0;-.3638,-1.5005,0;5.6441,-.2694,0;
Duplicates	CHEMBL5188823
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188823.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188823.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188823.sdf