CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107138 (7590)

Formula C₁₅H₁₄N₂O₄

MW 286.29

InChIKey OBDJEGSGSWDLKN-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 2.2612

PSA 91.15

MR 78.1482

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.38791

PM7_Total_Energy_ev -3583.20389

PM7_Electronic_Energy_ev -22542.04841

PM7_Dipole_Debye 5.55008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.859

PM7_LUMO_Energy_ev -0.744

PM7_COSMO_Area_square_ang 316.4

PM7_COSMO_Volue_cubic_ang 328.96

PM7_Electron_Affinity_ev 0.744

PM7_Ionization_Energy_ev 8.859

PM7_Energy_Gap_ev 8.115

PM7_Global_Hardness_ev 4.0575

PM7_Global_Softness_ev 0.24645717806531114

PM7_Chemical_Potential_ev -4.8015

PM7_Electronigativity_ev 4.8015

PM7_Back_Donation_Energy_ev -1.014375

PM7_Electrophilicity_ev 2.84096146025878

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

SMILES c1cc(ccc1C=NNC(=O)c2ccc(c(c2)OC)O)O

Canonical_SMILES COc1cc(ccc1O)C(=O)N/N=C/c1ccc(cc1)O

InChI 1/C15H14N2O4/c1-21-14-8-11(4-7-13(14)19)15(20)17-16-9-10-2-5-12(18)6-3-10/h2-9,18-19H,1H3,(H,17,20)/f/h17H

InChI_3D 1S/C15H14N2O4/c1-21-14-8-11(4-7-13(14)19)15(20)17-16-9-10-2-5-12(18)6-3-10/h2-9,18-19H,1H3,(H,17,20)/b16-9+

AuxInfo 1/1/N:15,1,2,3,4,5,6,7,13,8,9,10,11,12,14,16,17,19,20,18,21/E:(2,3)(5,6)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;s9;;w13;s14s16;d14;s10;s11;s12s15;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s15;s17;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;2.5974,-4.5013,0;-.8675,1.5027,0;.8675,1.5027,0;2.6017,-5.5013,0;.8623,-4.5039,0;;1.7321,-4,0;0,2.0104,0;1.7319,-6.0052,0;.8578,-5.509,0;0,-1,0;1.7321,-3,0;-.0061,-7.0103,0;.866,-1.5,0;.866,-2.5,0;2.5981,-2.5,0;0,3.0104,0;1.7363,-7.0051,0;-.0075,-6.0103,0;-1.3001,.2469,0;1.3001,.2469,0;3.03,-4.2506,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0355,-5.75,0;.4296,-4.2532,0;-.433,-1.25,0;.4939,-7.0095,0;-.5061,-7.011,0;-.0053,-7.5103,0;.433,-2.75,0;-.433,3.2604,0;2.1704,-7.2532,0;

Duplicates CHEMBL107138

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107138.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107138.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107138.sdf

Formula	C₁₅H₁₄N₂O₄
MW	286.29
InChIKey	OBDJEGSGSWDLKN-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	2.2612
PSA	91.15
MR	78.1482
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.38791
PM7_Total_Energy_ev	-3583.20389
PM7_Electronic_Energy_ev	-22542.04841
PM7_Dipole_Debye	5.55008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.859
PM7_LUMO_Energy_ev	-0.744
PM7_COSMO_Area_square_ang	316.4
PM7_COSMO_Volue_cubic_ang	328.96
PM7_Electron_Affinity_ev	0.744
PM7_Ionization_Energy_ev	8.859
PM7_Energy_Gap_ev	8.115
PM7_Global_Hardness_ev	4.0575
PM7_Global_Softness_ev	0.24645717806531114
PM7_Chemical_Potential_ev	-4.8015
PM7_Electronigativity_ev	4.8015
PM7_Back_Donation_Energy_ev	-1.014375
PM7_Electrophilicity_ev	2.84096146025878
OPENEYE_Name	4-hydroxy-~{N}-[(~{E})-(4-hydroxyphenyl)methyleneamino]-3-methoxy-benzamide
SMILES	c1cc(ccc1C=NNC(=O)c2ccc(c(c2)OC)O)O
Canonical_SMILES	COc1cc(ccc1O)C(=O)N/N=C/c1ccc(cc1)O
InChI	1/C15H14N2O4/c1-21-14-8-11(4-7-13(14)19)15(20)17-16-9-10-2-5-12(18)6-3-10/h2-9,18-19H,1H3,(H,17,20)/f/h17H
InChI_3D	1S/C15H14N2O4/c1-21-14-8-11(4-7-13(14)19)15(20)17-16-9-10-2-5-12(18)6-3-10/h2-9,18-19H,1H3,(H,17,20)/b16-9+
AuxInfo	1/1/N:15,1,2,3,4,5,6,7,13,8,9,10,11,12,14,16,17,19,20,18,21/E:(2,3)(5,6)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;s9;;w13;s14s16;d14;s10;s11;s12s15;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s15;s17;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;2.5974,-4.5013,0;-.8675,1.5027,0;.8675,1.5027,0;2.6017,-5.5013,0;.8623,-4.5039,0;;1.7321,-4,0;0,2.0104,0;1.7319,-6.0052,0;.8578,-5.509,0;0,-1,0;1.7321,-3,0;-.0061,-7.0103,0;.866,-1.5,0;.866,-2.5,0;2.5981,-2.5,0;0,3.0104,0;1.7363,-7.0051,0;-.0075,-6.0103,0;-1.3001,.2469,0;1.3001,.2469,0;3.03,-4.2506,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0355,-5.75,0;.4296,-4.2532,0;-.433,-1.25,0;.4939,-7.0095,0;-.5061,-7.011,0;-.0053,-7.5103,0;.433,-2.75,0;-.433,3.2604,0;2.1704,-7.2532,0;
Duplicates	CHEMBL107138
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107138.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107138.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107138.sdf