CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102019_t0 (2176)

Formula C₁₇H₁₆N₂O

MW 264.33

InChIKey RXJJJRMOQDHINF-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 3.9276

PSA 46.01

MR 81.895

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.72816

PM7_Total_Energy_ev -2971.39387

PM7_Electronic_Energy_ev -20796.76441

PM7_Dipole_Debye 3.983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.151

PM7_LUMO_Energy_ev -0.973

PM7_COSMO_Area_square_ang 298.29

PM7_COSMO_Volue_cubic_ang 320.76

PM7_Electron_Affinity_ev 0.973

PM7_Ionization_Energy_ev 9.151

PM7_Energy_Gap_ev 8.178

PM7_Global_Hardness_ev 4.089

PM7_Global_Softness_ev 0.24455857177794083

PM7_Chemical_Potential_ev -5.062

PM7_Electronigativity_ev 5.062

PM7_Back_Donation_Energy_ev -1.02225

PM7_Electrophilicity_ev 3.133265346050379

OPENEYE_Name 5,7-dimethyl-2-(m-tolyl)-1,8-naphthyridin-4-ol

SMILES c1cc(cc(c1)C)c2cc(c3c(cc(nc3n2)C)C)O

Canonical_SMILES Cc1cccc(c1)c1cc(O)c2c(n1)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/h20H

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;d6s7;s6s8;s5;d7;s9;s10;s13;d12s14;d13s14;s11;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;/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;3.0299,-1.7577,0;

Duplicates CHEMBL102019_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102019_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102019_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102019_t0.sdf

Formula	C₁₇H₁₆N₂O
MW	264.33
InChIKey	RXJJJRMOQDHINF-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	3.9276
PSA	46.01
MR	81.895
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.72816
PM7_Total_Energy_ev	-2971.39387
PM7_Electronic_Energy_ev	-20796.76441
PM7_Dipole_Debye	3.983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.151
PM7_LUMO_Energy_ev	-0.973
PM7_COSMO_Area_square_ang	298.29
PM7_COSMO_Volue_cubic_ang	320.76
PM7_Electron_Affinity_ev	0.973
PM7_Ionization_Energy_ev	9.151
PM7_Energy_Gap_ev	8.178
PM7_Global_Hardness_ev	4.089
PM7_Global_Softness_ev	0.24455857177794083
PM7_Chemical_Potential_ev	-5.062
PM7_Electronigativity_ev	5.062
PM7_Back_Donation_Energy_ev	-1.02225
PM7_Electrophilicity_ev	3.133265346050379
OPENEYE_Name	5,7-dimethyl-2-(m-tolyl)-1,8-naphthyridin-4-ol
SMILES	c1cc(cc(c1)C)c2cc(c3c(cc(nc3n2)C)C)O
Canonical_SMILES	Cc1cccc(c1)c1cc(O)c2c(n1)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/h20H
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;d6s7;s6s8;s5;d7;s9;s10;s13;d12s14;d13s14;s11;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;/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;3.0299,-1.7577,0;
Duplicates	CHEMBL102019_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102019_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102019_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102019_t0.sdf