CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106134 (6438)

Formula C₁₉H₁₆N₂O₃

MW 320.35

InChIKey DZBRZMBKGYYKTP-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.51

logP 3.7088

PSA 70.92

MR 93.6312

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.9071

PM7_Total_Energy_ev -3806.09142

PM7_Electronic_Energy_ev -26289.07304

PM7_Dipole_Debye 2.50095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.209

PM7_LUMO_Energy_ev -0.879

PM7_COSMO_Area_square_ang 349.01

PM7_COSMO_Volue_cubic_ang 375.52

PM7_Electron_Affinity_ev 0.879

PM7_Ionization_Energy_ev 8.209

PM7_Energy_Gap_ev 7.33

PM7_Global_Hardness_ev 3.665

PM7_Global_Softness_ev 0.2728512960436562

PM7_Chemical_Potential_ev -4.544

PM7_Electronigativity_ev 4.544

PM7_Back_Donation_Energy_ev -0.91625

PM7_Electrophilicity_ev 2.8169080491132332

OPENEYE_Name 4-hydroxy-~{N}-[(~{E})-(4-methoxy-1-naphthyl)methyleneamino]benzamide

SMILES c1ccc2c(c1)c(ccc2OC)C=NNC(=O)c3ccc(cc3)O

Canonical_SMILES COc1ccc(c2c1cccc2)/C=N/NC(=O)c1ccc(cc1)O

InChI 1/C19H16N2O3/c1-24-18-11-8-14(16-4-2-3-5-17(16)18)12-20-21-19(23)13-6-9-15(22)10-7-13/h2-12,22H,1H3,(H,21,23)/f/h21H

InChI_3D 1S/C19H16N2O3/c1-24-18-11-8-14(16-4-2-3-5-17(16)18)12-20-21-19(23)13-6-9-15(22)10-7-13/h2-12,22H,1H3,(H,21,23)/b20-12+

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,8,9,10,17,13,14,15,11,12,16,18,20,21,23,22,24/E:(6,7)(9,10)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;s6;s7;d3;d4s11;s5d6;d7s11;s8d9;d10s12;s14;s13;;w17;s18s20;d18;s15;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s19;s19;s19;s21;s23;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;5.2028,-4.9967,0;3.4678,-4.9965,0;3.4748,.0022,0;5.2027,-6.0019,0;3.4677,-6.0017,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;4.3354,-4.4991,0;2.6038,-.4989,0;4.3351,-6.5095,0;2.6012,1.5124,0;2.6037,-1.4989,0;4.3355,-3.4991,0;3.4632,3.0147,0;3.4696,-1.999,0;3.4695,-2.999,0;5.2016,-2.9992,0;4.335,-7.5095,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;5.6355,-4.7461,0;3.0352,-4.7458,0;3.9078,-.2478,0;5.6364,-6.2507,0;3.0339,-6.2504,0;3.9064,1.258,0;2.1706,-1.7488,0;3.2121,3.4471,0;3.7144,2.5824,0;3.8956,3.2659,0;3.0365,-3.249,0;4.768,-7.7596,0;

Duplicates CHEMBL106134

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106134.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106134.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106134.sdf

Formula	C₁₉H₁₆N₂O₃
MW	320.35
InChIKey	DZBRZMBKGYYKTP-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.51
logP	3.7088
PSA	70.92
MR	93.6312
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.9071
PM7_Total_Energy_ev	-3806.09142
PM7_Electronic_Energy_ev	-26289.07304
PM7_Dipole_Debye	2.50095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.209
PM7_LUMO_Energy_ev	-0.879
PM7_COSMO_Area_square_ang	349.01
PM7_COSMO_Volue_cubic_ang	375.52
PM7_Electron_Affinity_ev	0.879
PM7_Ionization_Energy_ev	8.209
PM7_Energy_Gap_ev	7.33
PM7_Global_Hardness_ev	3.665
PM7_Global_Softness_ev	0.2728512960436562
PM7_Chemical_Potential_ev	-4.544
PM7_Electronigativity_ev	4.544
PM7_Back_Donation_Energy_ev	-0.91625
PM7_Electrophilicity_ev	2.8169080491132332
OPENEYE_Name	4-hydroxy-~{N}-[(~{E})-(4-methoxy-1-naphthyl)methyleneamino]benzamide
SMILES	c1ccc2c(c1)c(ccc2OC)C=NNC(=O)c3ccc(cc3)O
Canonical_SMILES	COc1ccc(c2c1cccc2)/C=N/NC(=O)c1ccc(cc1)O
InChI	1/C19H16N2O3/c1-24-18-11-8-14(16-4-2-3-5-17(16)18)12-20-21-19(23)13-6-9-15(22)10-7-13/h2-12,22H,1H3,(H,21,23)/f/h21H
InChI_3D	1S/C19H16N2O3/c1-24-18-11-8-14(16-4-2-3-5-17(16)18)12-20-21-19(23)13-6-9-15(22)10-7-13/h2-12,22H,1H3,(H,21,23)/b20-12+
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,8,9,10,17,13,14,15,11,12,16,18,20,21,23,22,24/E:(6,7)(9,10)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;s6;s7;d3;d4s11;s5d6;d7s11;s8d9;d10s12;s14;s13;;w17;s18s20;d18;s15;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s19;s19;s19;s21;s23;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;5.2028,-4.9967,0;3.4678,-4.9965,0;3.4748,.0022,0;5.2027,-6.0019,0;3.4677,-6.0017,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;4.3354,-4.4991,0;2.6038,-.4989,0;4.3351,-6.5095,0;2.6012,1.5124,0;2.6037,-1.4989,0;4.3355,-3.4991,0;3.4632,3.0147,0;3.4696,-1.999,0;3.4695,-2.999,0;5.2016,-2.9992,0;4.335,-7.5095,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;5.6355,-4.7461,0;3.0352,-4.7458,0;3.9078,-.2478,0;5.6364,-6.2507,0;3.0339,-6.2504,0;3.9064,1.258,0;2.1706,-1.7488,0;3.2121,3.4471,0;3.7144,2.5824,0;3.8956,3.2659,0;3.0365,-3.249,0;4.768,-7.7596,0;
Duplicates	CHEMBL106134
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106134.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106134.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106134.sdf