CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102019_t1 (2177)

Formula C₁₇H₁₆N₂O

MW 264.33

InChIKey RXJJJRMOQDHINF-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 3.5153

PSA 45.75

MR 82.6977

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.38617

PM7_Total_Energy_ev -2972.10034

PM7_Electronic_Energy_ev -20792.28093

PM7_Dipole_Debye 4.01199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.894

PM7_LUMO_Energy_ev -0.62

PM7_COSMO_Area_square_ang 298.87

PM7_COSMO_Volue_cubic_ang 321.84

PM7_Electron_Affinity_ev 0.62

PM7_Ionization_Energy_ev 8.894

PM7_Energy_Gap_ev 8.274

PM7_Global_Hardness_ev 4.137

PM7_Global_Softness_ev 0.24172105390379503

PM7_Chemical_Potential_ev -4.757

PM7_Electronigativity_ev 4.757

PM7_Back_Donation_Energy_ev -1.03425

PM7_Electrophilicity_ev 2.7349587865603096

OPENEYE_Name 5,7-dimethyl-2-(m-tolyl)-1~{H}-1,8-naphthyridin-4-one

SMILES c1cc(cc(c1)C)c2cc(=O)c3c(cc(nc3[nH]2)C)C

Canonical_SMILES Cc1cccc(c1)c1cc(=O)c2c([nH]1)nc(cc2C)C

InChI 1/C17H16N2O/c1-10-5-4-6-13(7-10)14-9-15(20)16-11(2)8-12(3)18-17(16)19-14/h4-9H,1-3H3,(H,18,19,20)/f/h19H

InChI_3D 1S/C17H16N2O/c1-10-5-4-6-13(7-10)14-9-15(20)16-11(2)8-12(3)18-17(16)19-14/h4-9H,1-3H3,(H,18,19,20)

AuxInfo 1/1/N:15,16,17,1,3,2,4,5,6,9,10,13,8,12,11,7,14,19,18,20/F:m/rA:36nCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d3s4;d5s7;s6s7;d6s8;s5;d7;s9;s10;s13;s12s14;d13s14;d11;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;/rC:5.2268,2.9959,0;4.3603,2.4968,0;6.0954,2.49,0;5.2221,.9908,0;;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;6.0974,1.4848,0;.8707,-.4993,0;2.6039,-.5053,0;3.4848,1.0014,0;0,1.0089,0;1.7414,1.0089,0;6.9615,.9815,0;.8718,-1.4993,0;-.8675,1.5063,0;2.6125,1.5125,0;.8707,1.5185,0;2.5983,-1.5053,0;5.228,3.4959,0;3.9282,2.7485,0;6.5286,2.7396,0;5.2186,.4908,0;-.4326,-.2506,0;3.9121,-.2597,0;7.2132,1.4135,0;6.7098,.5494,0;7.3935,.7298,0;1.3718,-1.4988,0;.3718,-1.4998,0;.8723,-1.9993,0;-.6188,1.9401,0;-1.1162,1.0726,0;-1.3013,1.755,0;2.614,2.0125,0;

Duplicates CHEMBL102019_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102019_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102019_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102019_t1.sdf

Formula	C₁₇H₁₆N₂O
MW	264.33
InChIKey	RXJJJRMOQDHINF-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	3.5153
PSA	45.75
MR	82.6977
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.38617
PM7_Total_Energy_ev	-2972.10034
PM7_Electronic_Energy_ev	-20792.28093
PM7_Dipole_Debye	4.01199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.894
PM7_LUMO_Energy_ev	-0.62
PM7_COSMO_Area_square_ang	298.87
PM7_COSMO_Volue_cubic_ang	321.84
PM7_Electron_Affinity_ev	0.62
PM7_Ionization_Energy_ev	8.894
PM7_Energy_Gap_ev	8.274
PM7_Global_Hardness_ev	4.137
PM7_Global_Softness_ev	0.24172105390379503
PM7_Chemical_Potential_ev	-4.757
PM7_Electronigativity_ev	4.757
PM7_Back_Donation_Energy_ev	-1.03425
PM7_Electrophilicity_ev	2.7349587865603096
OPENEYE_Name	5,7-dimethyl-2-(m-tolyl)-1~{H}-1,8-naphthyridin-4-one
SMILES	c1cc(cc(c1)C)c2cc(=O)c3c(cc(nc3[nH]2)C)C
Canonical_SMILES	Cc1cccc(c1)c1cc(=O)c2c([nH]1)nc(cc2C)C
InChI	1/C17H16N2O/c1-10-5-4-6-13(7-10)14-9-15(20)16-11(2)8-12(3)18-17(16)19-14/h4-9H,1-3H3,(H,18,19,20)/f/h19H
InChI_3D	1S/C17H16N2O/c1-10-5-4-6-13(7-10)14-9-15(20)16-11(2)8-12(3)18-17(16)19-14/h4-9H,1-3H3,(H,18,19,20)
AuxInfo	1/1/N:15,16,17,1,3,2,4,5,6,9,10,13,8,12,11,7,14,19,18,20/F:m/rA:36nCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d3s4;d5s7;s6s7;d6s8;s5;d7;s9;s10;s13;s12s14;d13s14;d11;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;/rC:5.2268,2.9959,0;4.3603,2.4968,0;6.0954,2.49,0;5.2221,.9908,0;;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;6.0974,1.4848,0;.8707,-.4993,0;2.6039,-.5053,0;3.4848,1.0014,0;0,1.0089,0;1.7414,1.0089,0;6.9615,.9815,0;.8718,-1.4993,0;-.8675,1.5063,0;2.6125,1.5125,0;.8707,1.5185,0;2.5983,-1.5053,0;5.228,3.4959,0;3.9282,2.7485,0;6.5286,2.7396,0;5.2186,.4908,0;-.4326,-.2506,0;3.9121,-.2597,0;7.2132,1.4135,0;6.7098,.5494,0;7.3935,.7298,0;1.3718,-1.4988,0;.3718,-1.4998,0;.8723,-1.9993,0;-.6188,1.9401,0;-1.1162,1.0726,0;-1.3013,1.755,0;2.614,2.0125,0;
Duplicates	CHEMBL102019_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102019_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102019_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102019_t1.sdf