CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107069 (7508)

Formula C₁₈H₁₃FN₂O₃

MW 324.31

InChIKey PBGPSQOYYDJNDF-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

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 3.9

logP 3.5449

PSA 81.92

MR 89.1202

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.6803

PM7_Total_Energy_ev -4108.61259

PM7_Electronic_Energy_ev -26581.85182

PM7_Dipole_Debye 5.84637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.436

PM7_LUMO_Energy_ev -1.094

PM7_COSMO_Area_square_ang 336.77

PM7_COSMO_Volue_cubic_ang 362.31

PM7_Electron_Affinity_ev 1.094

PM7_Ionization_Energy_ev 8.436

PM7_Energy_Gap_ev 7.342

PM7_Global_Hardness_ev 3.671

PM7_Global_Softness_ev 0.27240533914464726

PM7_Chemical_Potential_ev -4.765

PM7_Electronigativity_ev 4.765

PM7_Back_Donation_Energy_ev -0.91775

PM7_Electrophilicity_ev 3.0925122582402613

OPENEYE_Name 3-fluoro-4-hydroxy-~{N}-[(~{E})-(4-hydroxy-1-naphthyl)methyleneamino]benzamide

SMILES c1ccc2c(c1)c(ccc2O)C=NNC(=O)c3ccc(c(c3)F)O

Canonical_SMILES O=C(c1ccc(c(c1)F)O)N/N=C/c1ccc(c2c1cccc2)O

InChI 1/C18H13FN2O3/c19-15-9-11(5-8-17(15)23)18(24)21-20-10-12-6-7-16(22)14-4-2-1-3-13(12)14/h1-10,22-23H,(H,21,24)/f/h21H

InChI_3D 1S/C18H13FN2O3/c19-15-9-11(5-8-17(15)23)18(24)21-20-10-12-6-7-16(22)14-4-2-1-3-13(12)14/h1-10,22-23H,(H,21,24)/b20-10+

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,9,17,12,13,10,11,16,14,15,18,24,19,20,22,23,21/F:m/rA:37nCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d4s10;s5d9;d6s10;d8s11;s7;s9d15;s13;s12;w17;s18s19;d18;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s20;s22;s23;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;5.2006,-5.0005,0;3.4748,.0022,0;5.2049,-6.0005,0;3.4735,1.0079,0;3.4655,-5.0029,0;1.7371,0,0;1.7358,1.0057,0;4.3354,-4.4991,0;2.6038,-.4989,0;2.6012,1.5124,0;4.335,-6.5043,0;3.4609,-6.008,0;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;2.5985,2.5124,0;4.3393,-7.5043,0;2.5956,-6.5092,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;5.6333,-4.7499,0;3.9078,-.2478,0;5.6386,-6.2493,0;3.9064,1.258,0;3.0329,-4.7522,0;2.1706,-1.7488,0;3.0365,-3.249,0;2.1648,2.7612,0;4.7734,-7.7524,0;

Duplicates CHEMBL107069

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107069.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107069.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107069.sdf

Formula	C₁₈H₁₃FN₂O₃
MW	324.31
InChIKey	PBGPSQOYYDJNDF-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
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	3.9
logP	3.5449
PSA	81.92
MR	89.1202
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.6803
PM7_Total_Energy_ev	-4108.61259
PM7_Electronic_Energy_ev	-26581.85182
PM7_Dipole_Debye	5.84637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.436
PM7_LUMO_Energy_ev	-1.094
PM7_COSMO_Area_square_ang	336.77
PM7_COSMO_Volue_cubic_ang	362.31
PM7_Electron_Affinity_ev	1.094
PM7_Ionization_Energy_ev	8.436
PM7_Energy_Gap_ev	7.342
PM7_Global_Hardness_ev	3.671
PM7_Global_Softness_ev	0.27240533914464726
PM7_Chemical_Potential_ev	-4.765
PM7_Electronigativity_ev	4.765
PM7_Back_Donation_Energy_ev	-0.91775
PM7_Electrophilicity_ev	3.0925122582402613
OPENEYE_Name	3-fluoro-4-hydroxy-~{N}-[(~{E})-(4-hydroxy-1-naphthyl)methyleneamino]benzamide
SMILES	c1ccc2c(c1)c(ccc2O)C=NNC(=O)c3ccc(c(c3)F)O
Canonical_SMILES	O=C(c1ccc(c(c1)F)O)N/N=C/c1ccc(c2c1cccc2)O
InChI	1/C18H13FN2O3/c19-15-9-11(5-8-17(15)23)18(24)21-20-10-12-6-7-16(22)14-4-2-1-3-13(12)14/h1-10,22-23H,(H,21,24)/f/h21H
InChI_3D	1S/C18H13FN2O3/c19-15-9-11(5-8-17(15)23)18(24)21-20-10-12-6-7-16(22)14-4-2-1-3-13(12)14/h1-10,22-23H,(H,21,24)/b20-10+
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,9,17,12,13,10,11,16,14,15,18,24,19,20,22,23,21/F:m/rA:37nCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d4s10;s5d9;d6s10;d8s11;s7;s9d15;s13;s12;w17;s18s19;d18;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s20;s22;s23;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;5.2006,-5.0005,0;3.4748,.0022,0;5.2049,-6.0005,0;3.4735,1.0079,0;3.4655,-5.0029,0;1.7371,0,0;1.7358,1.0057,0;4.3354,-4.4991,0;2.6038,-.4989,0;2.6012,1.5124,0;4.335,-6.5043,0;3.4609,-6.008,0;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;2.5985,2.5124,0;4.3393,-7.5043,0;2.5956,-6.5092,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;5.6333,-4.7499,0;3.9078,-.2478,0;5.6386,-6.2493,0;3.9064,1.258,0;3.0329,-4.7522,0;2.1706,-1.7488,0;3.0365,-3.249,0;2.1648,2.7612,0;4.7734,-7.7524,0;
Duplicates	CHEMBL107069
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107069.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107069.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107069.sdf