CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102974 (3080)

Formula C₁₈H₁₈N₂O₂

MW 294.35

InChIKey NIZRNYKHWFUXOA-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 5

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 3.79

logP 4.0942

PSA 44.24

MR 87.572

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.08063

PM7_Total_Energy_ev -3415.66328

PM7_Electronic_Energy_ev -24637.27884

PM7_Dipole_Debye 4.32298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.219

PM7_LUMO_Energy_ev -0.997

PM7_COSMO_Area_square_ang 334.07

PM7_COSMO_Volue_cubic_ang 353.73

PM7_Electron_Affinity_ev 0.997

PM7_Ionization_Energy_ev 9.219

PM7_Energy_Gap_ev 8.222

PM7_Global_Hardness_ev 4.111

PM7_Global_Softness_ev 0.24324981756263683

PM7_Chemical_Potential_ev -5.108

PM7_Electronigativity_ev 5.108

PM7_Back_Donation_Energy_ev -1.02775

PM7_Electrophilicity_ev 3.1733962539528093

OPENEYE_Name 4,7-diethoxy-2-phenyl-1,8-naphthyridine

SMILES c1ccc(cc1)c2cc(c3ccc(nc3n2)OCC)OCC

Canonical_SMILES CCOc1cc(nc2c1ccc(n2)OCC)c1ccccc1

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

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

AuxInfo 1/0/N:15,16,17,18,1,2,3,5,6,4,7,8,10,9,12,11,14,13,19,20,21,22/E:(6,7)(8,9)/rA:40nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;d8s9;s8s10;d9;s7;;;s15;s16;d12s13;s13d14;s11s17;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;.8707,-.4993,0;5.2242,.9947,0;4.3648,2.5019,0;;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7414,1.0089,0;0,1.0089,0;.8565,-3.2456,0;-2.5966,.5012,0;1.7253,-2.7504,0;-1.732,1.0038,0;2.6125,1.5125,0;.8707,1.5185,0;2.5941,-2.2553,0;-.8675,1.5063,0;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;.8712,-.9993,0;5.2231,.4947,0;3.9338,2.7554,0;-.4326,-.2506,0;3.9121,-.2597,0;.609,-2.8112,0;1.1041,-3.68,0;.4221,-3.4932,0;-2.8479,.9335,0;-2.3453,.0689,0;-3.0289,.2499,0;1.9729,-3.1848,0;1.4778,-2.316,0;-1.4808,.5715,0;-1.9833,1.436,0;

Duplicates CHEMBL102974

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102974.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102974.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102974.sdf

Formula	C₁₈H₁₈N₂O₂
MW	294.35
InChIKey	NIZRNYKHWFUXOA-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	5
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	3.79
logP	4.0942
PSA	44.24
MR	87.572
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.08063
PM7_Total_Energy_ev	-3415.66328
PM7_Electronic_Energy_ev	-24637.27884
PM7_Dipole_Debye	4.32298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.219
PM7_LUMO_Energy_ev	-0.997
PM7_COSMO_Area_square_ang	334.07
PM7_COSMO_Volue_cubic_ang	353.73
PM7_Electron_Affinity_ev	0.997
PM7_Ionization_Energy_ev	9.219
PM7_Energy_Gap_ev	8.222
PM7_Global_Hardness_ev	4.111
PM7_Global_Softness_ev	0.24324981756263683
PM7_Chemical_Potential_ev	-5.108
PM7_Electronigativity_ev	5.108
PM7_Back_Donation_Energy_ev	-1.02775
PM7_Electrophilicity_ev	3.1733962539528093
OPENEYE_Name	4,7-diethoxy-2-phenyl-1,8-naphthyridine
SMILES	c1ccc(cc1)c2cc(c3ccc(nc3n2)OCC)OCC
Canonical_SMILES	CCOc1cc(nc2c1ccc(n2)OCC)c1ccccc1
InChI	1/C18H18N2O2/c1-3-21-16-12-15(13-8-6-5-7-9-13)19-18-14(16)10-11-17(20-18)22-4-2/h5-12H,3-4H2,1-2H3
InChI_3D	1S/C18H18N2O2/c1-3-21-16-12-15(13-8-6-5-7-9-13)19-18-14(16)10-11-17(20-18)22-4-2/h5-12H,3-4H2,1-2H3
AuxInfo	1/0/N:15,16,17,18,1,2,3,5,6,4,7,8,10,9,12,11,14,13,19,20,21,22/E:(6,7)(8,9)/rA:40nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;d8s9;s8s10;d9;s7;;;s15;s16;d12s13;s13d14;s11s17;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;.8707,-.4993,0;5.2242,.9947,0;4.3648,2.5019,0;;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7414,1.0089,0;0,1.0089,0;.8565,-3.2456,0;-2.5966,.5012,0;1.7253,-2.7504,0;-1.732,1.0038,0;2.6125,1.5125,0;.8707,1.5185,0;2.5941,-2.2553,0;-.8675,1.5063,0;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;.8712,-.9993,0;5.2231,.4947,0;3.9338,2.7554,0;-.4326,-.2506,0;3.9121,-.2597,0;.609,-2.8112,0;1.1041,-3.68,0;.4221,-3.4932,0;-2.8479,.9335,0;-2.3453,.0689,0;-3.0289,.2499,0;1.9729,-3.1848,0;1.4778,-2.316,0;-1.4808,.5715,0;-1.9833,1.436,0;
Duplicates	CHEMBL102974
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102974.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102974.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102974.sdf