CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187082 (2528967)

Formula C₂₈H₂₂FNO₄

MW 455.49

InChIKey WTTBPBLMZZIQRQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.47

logP 5.2617

PSA 65.37

MR 129.808

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.95904

PM7_Total_Energy_ev -5567.82012

PM7_Electronic_Energy_ev -45440.26622

PM7_Dipole_Debye 6.92053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.061

PM7_LUMO_Energy_ev -1.137

PM7_COSMO_Area_square_ang 473.92

PM7_COSMO_Volue_cubic_ang 535.51

PM7_Electron_Affinity_ev 1.137

PM7_Ionization_Energy_ev 9.061

PM7_Energy_Gap_ev 7.924

PM7_Global_Hardness_ev 3.962

PM7_Global_Softness_ev 0.2523977788995457

PM7_Chemical_Potential_ev -5.099

PM7_Electronigativity_ev 5.099

PM7_Back_Donation_Energy_ev -0.9905

PM7_Electrophilicity_ev 3.2811460121150935

OPENEYE_Name ethyl 1-[(4-fluorophenyl)methyl]-4-oxo-6-[(~{E})-3-oxo-3-phenyl-prop-1-enyl]quinoline-3-carboxylate

SMILES c1ccc(cc1)C(=O)C=Cc2ccc3c(c2)c(=O)c(cn3Cc4ccc(cc4)F)C(=O)OCC

Canonical_SMILES CCOC(=O)c1cn(Cc2ccc(cc2)F)c2c(c1=O)cc(cc2)/C=C/C(=O)c1ccccc1

InChI 1/C28H22FNO4/c1-2-34-28(33)24-18-30(17-20-8-12-22(29)13-9-20)25-14-10-19(16-23(25)27(24)32)11-15-26(31)21-6-4-3-5-7-21/h3-16,18H,2,17H2,1H3

InChI_3D 1S/C28H22FNO4/c1-2-34-28(33)24-18-30(17-20-8-12-22(29)13-9-20)25-14-10-19(16-23(25)27(24)32)11-15-26(31)21-6-4-3-5-7-21/h3-16,18H,2,17H2,1H3/b15-11+

AuxInfo 1/0/N:26,28,1,2,3,4,5,7,8,6,22,10,11,9,23,12,27,19,15,16,14,18,13,21,17,24,20,25,34,29,31,30,32,33/E:(4,5)(6,7)(8,9)(12,13)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d7;s8;;s12;d4s5;s6d12;s7d8;s9d13;s10d11;;s13;d19s20;s15;w22;s14s23;s21;;s16;s26;s17s19s27;d20;d24;d25;s25s28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s22;s23;s26;s26;s26;s27;s27;s28;s28;/rC:-1.7247,-5.0129,0;-2.5929,-4.5167,0;-.8579,-4.5142,0;-2.5944,-3.5115,0;-.8594,-3.509,0;0,1.0089,0;1.7523,4.0125,0;3.4873,4.0075,0;.8707,1.5185,0;1.7552,5.0177,0;3.4902,5.0127,0;.8707,-.4993,0;1.7371,0,0;-1.7276,-3.0025,0;;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;-.8653,-.5013,0;-.8638,-1.5013,0;-1.7291,-2.0025,0;4.3437,-.5122,0;5.2237,1.9829,0;2.6154,2.5125,0;5.2181,.983,0;2.6125,1.5125,0;2.5983,-1.5053,0;-2.5959,-1.5038,0;4.3381,-1.5121,0;5.2125,-.017,0;2.6271,6.5229,0;-1.724,-5.5129,0;-3.0252,-4.768,0;-.4249,-4.7642,0;-3.0285,-3.2634,0;-.426,-3.2596,0;-.4338,1.2576,0;1.3189,3.7632,0;3.9192,3.7556,0;.8707,2.0185,0;1.3222,5.2677,0;3.9247,5.2601,0;.8712,-.9993,0;3.9191,1.2491,0;-1.2987,-.2519,0;-.4304,-1.7506,0;5.7237,1.9801,0;4.7238,1.9858,0;5.2266,2.4829,0;3.1154,2.511,0;2.1154,2.514,0;4.7181,.9858,0;5.7181,.9802,0;

Duplicates CHEMBL5187082

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187082.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187082.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187082.sdf

Formula	C₂₈H₂₂FNO₄
MW	455.49
InChIKey	WTTBPBLMZZIQRQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.47
logP	5.2617
PSA	65.37
MR	129.808
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.95904
PM7_Total_Energy_ev	-5567.82012
PM7_Electronic_Energy_ev	-45440.26622
PM7_Dipole_Debye	6.92053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.061
PM7_LUMO_Energy_ev	-1.137
PM7_COSMO_Area_square_ang	473.92
PM7_COSMO_Volue_cubic_ang	535.51
PM7_Electron_Affinity_ev	1.137
PM7_Ionization_Energy_ev	9.061
PM7_Energy_Gap_ev	7.924
PM7_Global_Hardness_ev	3.962
PM7_Global_Softness_ev	0.2523977788995457
PM7_Chemical_Potential_ev	-5.099
PM7_Electronigativity_ev	5.099
PM7_Back_Donation_Energy_ev	-0.9905
PM7_Electrophilicity_ev	3.2811460121150935
OPENEYE_Name	ethyl 1-[(4-fluorophenyl)methyl]-4-oxo-6-[(~{E})-3-oxo-3-phenyl-prop-1-enyl]quinoline-3-carboxylate
SMILES	c1ccc(cc1)C(=O)C=Cc2ccc3c(c2)c(=O)c(cn3Cc4ccc(cc4)F)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1cn(Cc2ccc(cc2)F)c2c(c1=O)cc(cc2)/C=C/C(=O)c1ccccc1
InChI	1/C28H22FNO4/c1-2-34-28(33)24-18-30(17-20-8-12-22(29)13-9-20)25-14-10-19(16-23(25)27(24)32)11-15-26(31)21-6-4-3-5-7-21/h3-16,18H,2,17H2,1H3
InChI_3D	1S/C28H22FNO4/c1-2-34-28(33)24-18-30(17-20-8-12-22(29)13-9-20)25-14-10-19(16-23(25)27(24)32)11-15-26(31)21-6-4-3-5-7-21/h3-16,18H,2,17H2,1H3/b15-11+
AuxInfo	1/0/N:26,28,1,2,3,4,5,7,8,6,22,10,11,9,23,12,27,19,15,16,14,18,13,21,17,24,20,25,34,29,31,30,32,33/E:(4,5)(6,7)(8,9)(12,13)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d7;s8;;s12;d4s5;s6d12;s7d8;s9d13;s10d11;;s13;d19s20;s15;w22;s14s23;s21;;s16;s26;s17s19s27;d20;d24;d25;s25s28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s22;s23;s26;s26;s26;s27;s27;s28;s28;/rC:-1.7247,-5.0129,0;-2.5929,-4.5167,0;-.8579,-4.5142,0;-2.5944,-3.5115,0;-.8594,-3.509,0;0,1.0089,0;1.7523,4.0125,0;3.4873,4.0075,0;.8707,1.5185,0;1.7552,5.0177,0;3.4902,5.0127,0;.8707,-.4993,0;1.7371,0,0;-1.7276,-3.0025,0;;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;-.8653,-.5013,0;-.8638,-1.5013,0;-1.7291,-2.0025,0;4.3437,-.5122,0;5.2237,1.9829,0;2.6154,2.5125,0;5.2181,.983,0;2.6125,1.5125,0;2.5983,-1.5053,0;-2.5959,-1.5038,0;4.3381,-1.5121,0;5.2125,-.017,0;2.6271,6.5229,0;-1.724,-5.5129,0;-3.0252,-4.768,0;-.4249,-4.7642,0;-3.0285,-3.2634,0;-.426,-3.2596,0;-.4338,1.2576,0;1.3189,3.7632,0;3.9192,3.7556,0;.8707,2.0185,0;1.3222,5.2677,0;3.9247,5.2601,0;.8712,-.9993,0;3.9191,1.2491,0;-1.2987,-.2519,0;-.4304,-1.7506,0;5.7237,1.9801,0;4.7238,1.9858,0;5.2266,2.4829,0;3.1154,2.511,0;2.1154,2.514,0;4.7181,.9858,0;5.7181,.9802,0;
Duplicates	CHEMBL5187082
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187082.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187082.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187082.sdf