CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199775 (2542772)

Formula C₁₇H₁₃NO₂

MW 263.3

InChIKey FDNMMBMNYRTPLC-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 3.6884

PSA 39.19

MR 78.4585

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.69202

PM7_Total_Energy_ev -3039.26416

PM7_Electronic_Energy_ev -20428.39047

PM7_Dipole_Debye 1.82089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.159

PM7_LUMO_Energy_ev -1.471

PM7_COSMO_Area_square_ang 290.97

PM7_COSMO_Volue_cubic_ang 312.53

PM7_Electron_Affinity_ev 1.471

PM7_Ionization_Energy_ev 9.159

PM7_Energy_Gap_ev 7.688

PM7_Global_Hardness_ev 3.844

PM7_Global_Softness_ev 0.2601456815816857

PM7_Chemical_Potential_ev -5.315

PM7_Electronigativity_ev 5.315

PM7_Back_Donation_Energy_ev -0.961

PM7_Electrophilicity_ev 3.6744569458896983

OPENEYE_Name methyl 2-phenylquinoline-4-carboxylate

SMILES c1ccc(cc1)c2cc(c3ccccc3n2)C(=O)OC

Canonical_SMILES COC(=O)c1cc(nc2c1cccc2)c1ccccc1

InChI 1/C17H13NO2/c1-20-17(19)14-11-16(12-7-3-2-4-8-12)18-15-10-6-5-9-13(14)15/h2-11H,1H3

InChI_3D 1S/C17H13NO2/c1-20-17(19)14-11-16(12-7-3-2-4-8-12)18-15-10-6-5-9-13(14)15/h2-11H,1H3

AuxInfo 1/0/N:17,1,3,4,2,5,7,8,6,9,10,12,11,13,14,15,16,18,19,20/E:(3,4)(7,8)/rA:33nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;s10s12;s13;;s14d15;d16;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;/rC:6.0999,2.4927,0;;6.0974,1.4926,0;5.238,2.9998,0;0,1.0089,0;.8707,-.4993,0;5.2242,.9947,0;4.3648,2.5019,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4848,1.0014,0;2.5941,-2.2553,0;3.4518,-3.7601,0;2.6125,1.5125,0;1.7253,-2.7504,0;3.4574,-2.7601,0;6.5342,2.7404,0;-.4326,-.2506,0;6.5295,1.241,0;5.2414,3.4998,0;-.4338,1.2576,0;.8712,-.9993,0;5.2231,.4947,0;3.9338,2.7554,0;.8707,2.0185,0;3.9121,-.2597,0;3.9518,-3.7629,0;3.449,-4.2601,0;2.9518,-3.7573,0;

Duplicates CHEMBL5199775

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199775.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199775.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199775.sdf

Formula	C₁₇H₁₃NO₂
MW	263.3
InChIKey	FDNMMBMNYRTPLC-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	3.6884
PSA	39.19
MR	78.4585
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.69202
PM7_Total_Energy_ev	-3039.26416
PM7_Electronic_Energy_ev	-20428.39047
PM7_Dipole_Debye	1.82089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.159
PM7_LUMO_Energy_ev	-1.471
PM7_COSMO_Area_square_ang	290.97
PM7_COSMO_Volue_cubic_ang	312.53
PM7_Electron_Affinity_ev	1.471
PM7_Ionization_Energy_ev	9.159
PM7_Energy_Gap_ev	7.688
PM7_Global_Hardness_ev	3.844
PM7_Global_Softness_ev	0.2601456815816857
PM7_Chemical_Potential_ev	-5.315
PM7_Electronigativity_ev	5.315
PM7_Back_Donation_Energy_ev	-0.961
PM7_Electrophilicity_ev	3.6744569458896983
OPENEYE_Name	methyl 2-phenylquinoline-4-carboxylate
SMILES	c1ccc(cc1)c2cc(c3ccccc3n2)C(=O)OC
Canonical_SMILES	COC(=O)c1cc(nc2c1cccc2)c1ccccc1
InChI	1/C17H13NO2/c1-20-17(19)14-11-16(12-7-3-2-4-8-12)18-15-10-6-5-9-13(14)15/h2-11H,1H3
InChI_3D	1S/C17H13NO2/c1-20-17(19)14-11-16(12-7-3-2-4-8-12)18-15-10-6-5-9-13(14)15/h2-11H,1H3
AuxInfo	1/0/N:17,1,3,4,2,5,7,8,6,9,10,12,11,13,14,15,16,18,19,20/E:(3,4)(7,8)/rA:33nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;s10s12;s13;;s14d15;d16;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;/rC:6.0999,2.4927,0;;6.0974,1.4926,0;5.238,2.9998,0;0,1.0089,0;.8707,-.4993,0;5.2242,.9947,0;4.3648,2.5019,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4848,1.0014,0;2.5941,-2.2553,0;3.4518,-3.7601,0;2.6125,1.5125,0;1.7253,-2.7504,0;3.4574,-2.7601,0;6.5342,2.7404,0;-.4326,-.2506,0;6.5295,1.241,0;5.2414,3.4998,0;-.4338,1.2576,0;.8712,-.9993,0;5.2231,.4947,0;3.9338,2.7554,0;.8707,2.0185,0;3.9121,-.2597,0;3.9518,-3.7629,0;3.449,-4.2601,0;2.9518,-3.7573,0;
Duplicates	CHEMBL5199775
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199775.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199775.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199775.sdf