CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191482 (2533814)

Formula C₃₀H₂₄FNO₄

MW 481.52

InChIKey HJWJCVFJVHKNPH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.9

logP 6.0978

PSA 57.53

MR 138.487

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.28987

PM7_Total_Energy_ev -5840.47423

PM7_Electronic_Energy_ev -49546.99319

PM7_Dipole_Debye 6.45694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.628

PM7_LUMO_Energy_ev -0.859

PM7_COSMO_Area_square_ang 494.56

PM7_COSMO_Volue_cubic_ang 562.47

PM7_Electron_Affinity_ev 0.859

PM7_Ionization_Energy_ev 8.628

PM7_Energy_Gap_ev 7.769

PM7_Global_Hardness_ev 3.8845

PM7_Global_Softness_ev 0.2574333891105676

PM7_Chemical_Potential_ev -4.7435

PM7_Electronigativity_ev 4.7435

PM7_Back_Donation_Energy_ev -0.971125

PM7_Electrophilicity_ev 2.8962276032951473

OPENEYE_Name ethyl 1-[(4-fluorophenyl)methyl]-6-(2-naphthylmethoxy)-4-oxo-quinoline-3-carboxylate

SMILES c1ccc2cc(ccc2c1)COc3ccc4c(c3)c(=O)c(cn4Cc5ccc(cc5)F)C(=O)OCC

Canonical_SMILES CCOC(=O)c1cn(Cc2ccc(cc2)F)c2c(c1=O)cc(cc2)OCc1ccc2c(c1)cccc2

InChI 1/C30H24FNO4/c1-2-35-30(34)27-18-32(17-20-8-11-24(31)12-9-20)28-14-13-25(16-26(28)29(27)33)36-19-21-7-10-22-5-3-4-6-23(22)15-21/h3-16,18H,2,17,19H2,1H3

InChI_3D 1S/C30H24FNO4/c1-2-35-30(34)27-18-32(17-20-8-11-24(31)12-9-20)28-14-13-25(16-26(28)29(27)33)36-19-21-7-10-22-5-3-4-6-23(22)15-21/h3-16,18H,2,17,19H2,1H3

AuxInfo 1/0/N:27,30,1,2,3,4,6,7,8,5,11,12,10,9,13,14,28,23,29,18,19,15,16,22,21,17,25,20,24,26,36,31,32,33,35,34/E:(8,9)(11,12)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d9;d7;s8;;;d3s5;d4s13s15;s14;s7d8;s6d13;s9d17;s10d14;s11d12;;s17;d23s24;s25;;s18;s19;s27;s20s23s28;d24;d26;s21s29;s26s30;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s27;s27;s27;s28;s28;s29;s29;s30;s30;/rC:-1.722,-6.0144,0;-2.5936,-5.5126,0;-.8576,-5.5106,0;-2.6006,-4.5071,0;.0095,-4.0068,0;.0099,-3.0019,0;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;-1.7348,-3.0055,0;.8707,-.4993,0;-.8553,-4.509,0;-1.7275,-4.0083,0;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;5.2237,1.9829,0;2.6154,2.5125,0;-.8638,-1.5013,0;5.2181,.983,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3381,-1.5121,0;-.8653,-.5013,0;5.2125,-.017,0;2.6271,6.5229,0;-1.7207,-6.5144,0;-3.0256,-5.7644,0;-.4243,-5.7603,0;-3.0339,-4.2576,0;.4428,-4.2563,0;.4426,-2.7515,0;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;-2.1688,-2.7572,0;.8712,-.9993,0;3.9191,1.2491,0;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;-1.3638,-1.502,0;-.3638,-1.5005,0;4.7181,.9858,0;5.7181,.9802,0;

Duplicates CHEMBL5191482

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191482.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191482.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191482.sdf

Formula	C₃₀H₂₄FNO₄
MW	481.52
InChIKey	HJWJCVFJVHKNPH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.9
logP	6.0978
PSA	57.53
MR	138.487
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.28987
PM7_Total_Energy_ev	-5840.47423
PM7_Electronic_Energy_ev	-49546.99319
PM7_Dipole_Debye	6.45694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.628
PM7_LUMO_Energy_ev	-0.859
PM7_COSMO_Area_square_ang	494.56
PM7_COSMO_Volue_cubic_ang	562.47
PM7_Electron_Affinity_ev	0.859
PM7_Ionization_Energy_ev	8.628
PM7_Energy_Gap_ev	7.769
PM7_Global_Hardness_ev	3.8845
PM7_Global_Softness_ev	0.2574333891105676
PM7_Chemical_Potential_ev	-4.7435
PM7_Electronigativity_ev	4.7435
PM7_Back_Donation_Energy_ev	-0.971125
PM7_Electrophilicity_ev	2.8962276032951473
OPENEYE_Name	ethyl 1-[(4-fluorophenyl)methyl]-6-(2-naphthylmethoxy)-4-oxo-quinoline-3-carboxylate
SMILES	c1ccc2cc(ccc2c1)COc3ccc4c(c3)c(=O)c(cn4Cc5ccc(cc5)F)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1cn(Cc2ccc(cc2)F)c2c(c1=O)cc(cc2)OCc1ccc2c(c1)cccc2
InChI	1/C30H24FNO4/c1-2-35-30(34)27-18-32(17-20-8-11-24(31)12-9-20)28-14-13-25(16-26(28)29(27)33)36-19-21-7-10-22-5-3-4-6-23(22)15-21/h3-16,18H,2,17,19H2,1H3
InChI_3D	1S/C30H24FNO4/c1-2-35-30(34)27-18-32(17-20-8-11-24(31)12-9-20)28-14-13-25(16-26(28)29(27)33)36-19-21-7-10-22-5-3-4-6-23(22)15-21/h3-16,18H,2,17,19H2,1H3
AuxInfo	1/0/N:27,30,1,2,3,4,6,7,8,5,11,12,10,9,13,14,28,23,29,18,19,15,16,22,21,17,25,20,24,26,36,31,32,33,35,34/E:(8,9)(11,12)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d9;d7;s8;;;d3s5;d4s13s15;s14;s7d8;s6d13;s9d17;s10d14;s11d12;;s17;d23s24;s25;;s18;s19;s27;s20s23s28;d24;d26;s21s29;s26s30;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s27;s27;s27;s28;s28;s29;s29;s30;s30;/rC:-1.722,-6.0144,0;-2.5936,-5.5126,0;-.8576,-5.5106,0;-2.6006,-4.5071,0;.0095,-4.0068,0;.0099,-3.0019,0;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;-1.7348,-3.0055,0;.8707,-.4993,0;-.8553,-4.509,0;-1.7275,-4.0083,0;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;5.2237,1.9829,0;2.6154,2.5125,0;-.8638,-1.5013,0;5.2181,.983,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3381,-1.5121,0;-.8653,-.5013,0;5.2125,-.017,0;2.6271,6.5229,0;-1.7207,-6.5144,0;-3.0256,-5.7644,0;-.4243,-5.7603,0;-3.0339,-4.2576,0;.4428,-4.2563,0;.4426,-2.7515,0;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;-2.1688,-2.7572,0;.8712,-.9993,0;3.9191,1.2491,0;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;-1.3638,-1.502,0;-.3638,-1.5005,0;4.7181,.9858,0;5.7181,.9802,0;
Duplicates	CHEMBL5191482
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191482.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191482.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191482.sdf