CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106738 (7142)

Formula C₁₆H₁₆N₂O₅

MW 316.31

InChIKey PZNLSXJPLQSCFL-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 2.2698

PSA 100.38

MR 84.6402

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.30294

PM7_Total_Energy_ev -4027.8615

PM7_Electronic_Energy_ev -26397.70902

PM7_Dipole_Debye 3.33977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.528

PM7_LUMO_Energy_ev -0.762

PM7_COSMO_Area_square_ang 344.71

PM7_COSMO_Volue_cubic_ang 361.57

PM7_Electron_Affinity_ev 0.762

PM7_Ionization_Energy_ev 8.528

PM7_Energy_Gap_ev 7.766

PM7_Global_Hardness_ev 3.883

PM7_Global_Softness_ev 0.25753283543651817

PM7_Chemical_Potential_ev -4.645

PM7_Electronigativity_ev 4.645

PM7_Back_Donation_Energy_ev -0.97075

PM7_Electrophilicity_ev 2.778267447849601

OPENEYE_Name 4-hydroxy-~{N}-[(~{E})-(3-hydroxy-4-methoxy-phenyl)methyleneamino]-3-methoxy-benzamide

SMILES c1cc(c(cc1C=NNC(=O)c2ccc(c(c2)OC)O)O)OC

Canonical_SMILES COc1ccc(cc1O)/C=N/NC(=O)c1ccc(c(c1)OC)O

InChI 1/C16H16N2O5/c1-22-14-6-3-10(7-13(14)20)9-17-18-16(21)11-4-5-12(19)15(8-11)23-2/h3-9,19-20H,1-2H3,(H,18,21)/f/h18H

InChI_3D 1S/C16H16N2O5/c1-22-14-6-3-10(7-13(14)20)9-17-18-16(21)11-4-5-12(19)15(8-11)23-2/h3-9,19-20H,1-2H3,(H,18,21)/b17-9+

AuxInfo 1/1/N:15,16,1,2,4,3,5,6,13,7,8,9,11,10,12,14,17,18,20,21,19,22,23/F:m/rA:39nCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s4;s3;s5d10;s6d9;s7;s8;;;w13;s14s17;d14;s9;s11;s10s15;s12s16;s1;s2;s3;s4;s5;s6;s13;s15;s15;s15;s16;s16;s16;s18;s20;s21;/rC:;3.4605,-4.0063,0;-.8675,.4975,0;4.3236,-4.5113,0;.8675,1.5027,0;4.3325,-2.5062,0;.8675,.4975,0;3.4605,-3.0063,0;5.1956,-4.0113,0;-.8675,1.5027,0;0,2.0104,0;5.2045,-3.0062,0;1.7328,-.0038,0;2.5952,-2.505,0;-2.3886,3.3732,0;6.0748,-1.5087,0;1.7313,-1.0038,0;2.5966,-1.505,0;1.7284,-3.0038,0;6.0587,-4.5163,0;0,3.0104,0;-2.3856,2.3732,0;6.0719,-2.5087,0;0,-.5,0;3.0268,-4.255,0;-1.3001,.2469,0;4.3215,-5.0113,0;1.3012,1.7514,0;4.3325,-2.0062,0;2.1662,.2456,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;5.5748,-1.5072,0;6.5748,-1.5101,0;6.0763,-1.0087,0;3.03,-1.2556,0;6.0558,-5.0163,0;.433,3.2604,0;

Duplicates CHEMBL106738

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106738.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106738.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106738.sdf

Formula	C₁₆H₁₆N₂O₅
MW	316.31
InChIKey	PZNLSXJPLQSCFL-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	2.2698
PSA	100.38
MR	84.6402
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.30294
PM7_Total_Energy_ev	-4027.8615
PM7_Electronic_Energy_ev	-26397.70902
PM7_Dipole_Debye	3.33977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.528
PM7_LUMO_Energy_ev	-0.762
PM7_COSMO_Area_square_ang	344.71
PM7_COSMO_Volue_cubic_ang	361.57
PM7_Electron_Affinity_ev	0.762
PM7_Ionization_Energy_ev	8.528
PM7_Energy_Gap_ev	7.766
PM7_Global_Hardness_ev	3.883
PM7_Global_Softness_ev	0.25753283543651817
PM7_Chemical_Potential_ev	-4.645
PM7_Electronigativity_ev	4.645
PM7_Back_Donation_Energy_ev	-0.97075
PM7_Electrophilicity_ev	2.778267447849601
OPENEYE_Name	4-hydroxy-~{N}-[(~{E})-(3-hydroxy-4-methoxy-phenyl)methyleneamino]-3-methoxy-benzamide
SMILES	c1cc(c(cc1C=NNC(=O)c2ccc(c(c2)OC)O)O)OC
Canonical_SMILES	COc1ccc(cc1O)/C=N/NC(=O)c1ccc(c(c1)OC)O
InChI	1/C16H16N2O5/c1-22-14-6-3-10(7-13(14)20)9-17-18-16(21)11-4-5-12(19)15(8-11)23-2/h3-9,19-20H,1-2H3,(H,18,21)/f/h18H
InChI_3D	1S/C16H16N2O5/c1-22-14-6-3-10(7-13(14)20)9-17-18-16(21)11-4-5-12(19)15(8-11)23-2/h3-9,19-20H,1-2H3,(H,18,21)/b17-9+
AuxInfo	1/1/N:15,16,1,2,4,3,5,6,13,7,8,9,11,10,12,14,17,18,20,21,19,22,23/F:m/rA:39nCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s4;s3;s5d10;s6d9;s7;s8;;;w13;s14s17;d14;s9;s11;s10s15;s12s16;s1;s2;s3;s4;s5;s6;s13;s15;s15;s15;s16;s16;s16;s18;s20;s21;/rC:;3.4605,-4.0063,0;-.8675,.4975,0;4.3236,-4.5113,0;.8675,1.5027,0;4.3325,-2.5062,0;.8675,.4975,0;3.4605,-3.0063,0;5.1956,-4.0113,0;-.8675,1.5027,0;0,2.0104,0;5.2045,-3.0062,0;1.7328,-.0038,0;2.5952,-2.505,0;-2.3886,3.3732,0;6.0748,-1.5087,0;1.7313,-1.0038,0;2.5966,-1.505,0;1.7284,-3.0038,0;6.0587,-4.5163,0;0,3.0104,0;-2.3856,2.3732,0;6.0719,-2.5087,0;0,-.5,0;3.0268,-4.255,0;-1.3001,.2469,0;4.3215,-5.0113,0;1.3012,1.7514,0;4.3325,-2.0062,0;2.1662,.2456,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;5.5748,-1.5072,0;6.5748,-1.5101,0;6.0763,-1.0087,0;3.03,-1.2556,0;6.0558,-5.0163,0;.433,3.2604,0;
Duplicates	CHEMBL106738
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106738.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106738.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106738.sdf