CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107526 (8041)

Formula C₁₈H₁₄N₂O₃

MW 306.32

InChIKey PMRSYWYJQVXLOI-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 3.4058

PSA 81.92

MR 89.1622

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.29017

PM7_Total_Energy_ev -3656.59692

PM7_Electronic_Energy_ev -24377.08927

PM7_Dipole_Debye 3.20043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.356

PM7_LUMO_Energy_ev -1.004

PM7_COSMO_Area_square_ang 329.69

PM7_COSMO_Volue_cubic_ang 354

PM7_Electron_Affinity_ev 1.004

PM7_Ionization_Energy_ev 8.356

PM7_Energy_Gap_ev 7.352

PM7_Global_Hardness_ev 3.676

PM7_Global_Softness_ev 0.2720348204570185

PM7_Chemical_Potential_ev -4.68

PM7_Electronigativity_ev 4.68

PM7_Back_Donation_Energy_ev -0.919

PM7_Electrophilicity_ev 2.979107725788901

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

SMILES c1ccc2c(c1)c(ccc2O)C=NNC(=O)c3ccc(cc3)O

Canonical_SMILES Oc1ccc(cc1)C(=O)N/N=C/c1ccc(c2c1cccc2)O

InChI 1/C18H14N2O3/c21-14-8-5-12(6-9-14)18(23)20-19-11-13-7-10-17(22)16-4-2-1-3-15(13)16/h1-11,21-22H,(H,20,23)/f/h20H

InChI_3D 1S/C18H14N2O3/c21-14-8-5-12(6-9-14)18(23)20-19-11-13-7-10-17(22)16-4-2-1-3-15(13)16/h1-11,21-22H,(H,20,23)/b19-11+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,17,13,14,15,11,12,16,18,19,20,22,23,21/E:(5,6)(8,9)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;s6;s7;d3;d4s11;s5d6;d7s11;s8d9;d10s12;s14;s13;w17;s18s19;d18;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s20;s22;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;3.4696,-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;3.0365,-3.249,0;4.768,-7.7596,0;2.1648,2.7612,0;

Duplicates CHEMBL107526

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107526.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107526.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107526.sdf

Formula	C₁₈H₁₄N₂O₃
MW	306.32
InChIKey	PMRSYWYJQVXLOI-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	3.4058
PSA	81.92
MR	89.1622
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.29017
PM7_Total_Energy_ev	-3656.59692
PM7_Electronic_Energy_ev	-24377.08927
PM7_Dipole_Debye	3.20043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.356
PM7_LUMO_Energy_ev	-1.004
PM7_COSMO_Area_square_ang	329.69
PM7_COSMO_Volue_cubic_ang	354
PM7_Electron_Affinity_ev	1.004
PM7_Ionization_Energy_ev	8.356
PM7_Energy_Gap_ev	7.352
PM7_Global_Hardness_ev	3.676
PM7_Global_Softness_ev	0.2720348204570185
PM7_Chemical_Potential_ev	-4.68
PM7_Electronigativity_ev	4.68
PM7_Back_Donation_Energy_ev	-0.919
PM7_Electrophilicity_ev	2.979107725788901
OPENEYE_Name	4-hydroxy-~{N}-[(~{E})-(4-hydroxy-1-naphthyl)methyleneamino]benzamide
SMILES	c1ccc2c(c1)c(ccc2O)C=NNC(=O)c3ccc(cc3)O
Canonical_SMILES	Oc1ccc(cc1)C(=O)N/N=C/c1ccc(c2c1cccc2)O
InChI	1/C18H14N2O3/c21-14-8-5-12(6-9-14)18(23)20-19-11-13-7-10-17(22)16-4-2-1-3-15(13)16/h1-11,21-22H,(H,20,23)/f/h20H
InChI_3D	1S/C18H14N2O3/c21-14-8-5-12(6-9-14)18(23)20-19-11-13-7-10-17(22)16-4-2-1-3-15(13)16/h1-11,21-22H,(H,20,23)/b19-11+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,17,13,14,15,11,12,16,18,19,20,22,23,21/E:(5,6)(8,9)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;s6;s7;d3;d4s11;s5d6;d7s11;s8d9;d10s12;s14;s13;w17;s18s19;d18;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s20;s22;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;3.4696,-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;3.0365,-3.249,0;4.768,-7.7596,0;2.1648,2.7612,0;
Duplicates	CHEMBL107526
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107526.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107526.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107526.sdf