CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102753 (2875)

Formula C₁₈H₁₈N₂O₂

MW 294.35

InChIKey JKRWRMYTHHNAOF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 3.4821

PSA 44.12

MR 88.807

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.70912

PM7_Total_Energy_ev -3416.30905

PM7_Electronic_Energy_ev -25438.66636

PM7_Dipole_Debye 6.50697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.812

PM7_LUMO_Energy_ev -0.492

PM7_COSMO_Area_square_ang 317.89

PM7_COSMO_Volue_cubic_ang 360.32

PM7_Electron_Affinity_ev 0.492

PM7_Ionization_Energy_ev 8.812

PM7_Energy_Gap_ev 8.32

PM7_Global_Hardness_ev 4.16

PM7_Global_Softness_ev 0.2403846153846154

PM7_Chemical_Potential_ev -4.652

PM7_Electronigativity_ev 4.652

PM7_Back_Donation_Energy_ev -1.04

PM7_Electrophilicity_ev 2.6010942307692306

OPENEYE_Name 7-ethoxy-1-ethyl-2-phenyl-1,8-naphthyridin-4-one

SMILES c1ccc(cc1)c2cc(=O)c3ccc(nc3n2CC)OCC

Canonical_SMILES CCOc1ccc2c(n1)n(CC)c(cc2=O)c1ccccc1

InChI 1/C18H18N2O2/c1-3-20-15(13-8-6-5-7-9-13)12-16(21)14-10-11-17(22-4-2)19-18(14)20/h5-12H,3-4H2,1-2H3

InChI_3D 1S/C18H18N2O2/c1-3-20-15(13-8-6-5-7-9-13)12-16(21)14-10-11-17(22-4-2)19-18(14)20/h5-12H,3-4H2,1-2H3

AuxInfo 1/0/N:15,16,17,18,1,2,3,4,5,6,7,12,8,9,13,14,11,10,19,20,21,22/E:(6,7)(8,9)/rA:40nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;s7;;s8d12;s9s12;;;s15;s16;s10d11;s10s13s17;d14;s11s18;s1;s2;s3;s4;s5;s6;s7;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:6.7514,2.8642,0;6.749,1.8642,0;5.8895,3.3713,0;5.8758,1.3662,0;5.0163,2.8734,0;.8707,-.4993,0;;5.005,1.8683,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6039,-.5053,0;2.6183,3.5125,0;-2.5966,.5012,0;2.6154,2.5125,0;-1.732,1.0038,0;.8707,1.5185,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.8675,1.5063,0;7.1857,3.1119,0;7.181,1.6125,0;5.8929,3.8713,0;5.8746,.8662,0;4.5854,3.127,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;-2.3453,.0689,0;-2.8479,.9335,0;-3.0289,.2499,0;3.1154,2.511,0;2.1154,2.514,0;-1.9833,1.436,0;-1.4808,.5715,0;

Duplicates CHEMBL102753

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102753.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102753.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102753.sdf

Formula	C₁₈H₁₈N₂O₂
MW	294.35
InChIKey	JKRWRMYTHHNAOF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	3.4821
PSA	44.12
MR	88.807
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.70912
PM7_Total_Energy_ev	-3416.30905
PM7_Electronic_Energy_ev	-25438.66636
PM7_Dipole_Debye	6.50697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.812
PM7_LUMO_Energy_ev	-0.492
PM7_COSMO_Area_square_ang	317.89
PM7_COSMO_Volue_cubic_ang	360.32
PM7_Electron_Affinity_ev	0.492
PM7_Ionization_Energy_ev	8.812
PM7_Energy_Gap_ev	8.32
PM7_Global_Hardness_ev	4.16
PM7_Global_Softness_ev	0.2403846153846154
PM7_Chemical_Potential_ev	-4.652
PM7_Electronigativity_ev	4.652
PM7_Back_Donation_Energy_ev	-1.04
PM7_Electrophilicity_ev	2.6010942307692306
OPENEYE_Name	7-ethoxy-1-ethyl-2-phenyl-1,8-naphthyridin-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3ccc(nc3n2CC)OCC
Canonical_SMILES	CCOc1ccc2c(n1)n(CC)c(cc2=O)c1ccccc1
InChI	1/C18H18N2O2/c1-3-20-15(13-8-6-5-7-9-13)12-16(21)14-10-11-17(22-4-2)19-18(14)20/h5-12H,3-4H2,1-2H3
InChI_3D	1S/C18H18N2O2/c1-3-20-15(13-8-6-5-7-9-13)12-16(21)14-10-11-17(22-4-2)19-18(14)20/h5-12H,3-4H2,1-2H3
AuxInfo	1/0/N:15,16,17,18,1,2,3,4,5,6,7,12,8,9,13,14,11,10,19,20,21,22/E:(6,7)(8,9)/rA:40nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;s7;;s8d12;s9s12;;;s15;s16;s10d11;s10s13s17;d14;s11s18;s1;s2;s3;s4;s5;s6;s7;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:6.7514,2.8642,0;6.749,1.8642,0;5.8895,3.3713,0;5.8758,1.3662,0;5.0163,2.8734,0;.8707,-.4993,0;;5.005,1.8683,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6039,-.5053,0;2.6183,3.5125,0;-2.5966,.5012,0;2.6154,2.5125,0;-1.732,1.0038,0;.8707,1.5185,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.8675,1.5063,0;7.1857,3.1119,0;7.181,1.6125,0;5.8929,3.8713,0;5.8746,.8662,0;4.5854,3.127,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;-2.3453,.0689,0;-2.8479,.9335,0;-3.0289,.2499,0;3.1154,2.511,0;2.1154,2.514,0;-1.9833,1.436,0;-1.4808,.5715,0;
Duplicates	CHEMBL102753
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102753.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102753.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102753.sdf