CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198404 (2541325)

Formula C₁₃H₁₁NO₄

MW 245.23

InChIKey LCGXUYOXGLKAKU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.5

logP 2.2596

PSA 93.28

MR 68.23

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.10878

PM7_Total_Energy_ev -3111.47927

PM7_Electronic_Energy_ev -18316.1027

PM7_Dipole_Debye 5.26085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.937

PM7_LUMO_Energy_ev -0.845

PM7_COSMO_Area_square_ang 262.44

PM7_COSMO_Volue_cubic_ang 272.96

PM7_Electron_Affinity_ev 0.845

PM7_Ionization_Energy_ev 8.937

PM7_Energy_Gap_ev 8.092

PM7_Global_Hardness_ev 4.046

PM7_Global_Softness_ev 0.24715768660405338

PM7_Chemical_Potential_ev -4.891

PM7_Electronigativity_ev 4.891

PM7_Back_Donation_Energy_ev -1.0115

PM7_Electrophilicity_ev 2.9562383835887296

OPENEYE_Name 4-[(~{E})-(4-hydroxyphenyl)iminomethyl]benzene-1,2,3-triol

SMILES c1cc(c(c(c1C=Nc2ccc(cc2)O)O)O)O

Canonical_SMILES Oc1ccc(cc1)/N=C/c1ccc(c(c1O)O)O

InChI 1/C13H11NO4/c15-10-4-2-9(3-5-10)14-7-8-1-6-11(16)13(18)12(8)17/h1-7,15-18H

InChI_3D 1S/C13H11NO4/c15-10-4-2-9(3-5-10)14-7-8-1-6-11(16)13(18)12(8)17/h1-7,15-18H/b14-7+

AuxInfo 1/0/N:1,2,3,5,6,4,13,7,8,9,10,11,12,14,15,16,17,18/E:(2,3)(4,5)/rA:29nCCCCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;s5d6;s4;d7;d10s11;s7;s8w13;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s15;s16;s17;s18;/rC:;4.3302,.495,0;3.4605,-1.0063,0;-.8675,.4975,0;5.2,-.0089,0;4.3303,-1.5102,0;.8675,.4975,0;3.4648,-.0063,0;5.2044,-1.014,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;6.0697,-1.5152,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;4.3302,.995,0;3.0268,-1.255,0;-1.3001,.2469,0;5.6326,.2418,0;4.3281,-2.0101,0;1.7321,-.5038,0;6.5031,-1.2659,0;-2.1673,1.7489,0;1.7365,2.5001,0;-.433,3.2604,0;

Duplicates CHEMBL5198404

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198404.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198404.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198404.sdf

Formula	C₁₃H₁₁NO₄
MW	245.23
InChIKey	LCGXUYOXGLKAKU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.5
logP	2.2596
PSA	93.28
MR	68.23
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.10878
PM7_Total_Energy_ev	-3111.47927
PM7_Electronic_Energy_ev	-18316.1027
PM7_Dipole_Debye	5.26085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.937
PM7_LUMO_Energy_ev	-0.845
PM7_COSMO_Area_square_ang	262.44
PM7_COSMO_Volue_cubic_ang	272.96
PM7_Electron_Affinity_ev	0.845
PM7_Ionization_Energy_ev	8.937
PM7_Energy_Gap_ev	8.092
PM7_Global_Hardness_ev	4.046
PM7_Global_Softness_ev	0.24715768660405338
PM7_Chemical_Potential_ev	-4.891
PM7_Electronigativity_ev	4.891
PM7_Back_Donation_Energy_ev	-1.0115
PM7_Electrophilicity_ev	2.9562383835887296
OPENEYE_Name	4-[(~{E})-(4-hydroxyphenyl)iminomethyl]benzene-1,2,3-triol
SMILES	c1cc(c(c(c1C=Nc2ccc(cc2)O)O)O)O
Canonical_SMILES	Oc1ccc(cc1)/N=C/c1ccc(c(c1O)O)O
InChI	1/C13H11NO4/c15-10-4-2-9(3-5-10)14-7-8-1-6-11(16)13(18)12(8)17/h1-7,15-18H
InChI_3D	1S/C13H11NO4/c15-10-4-2-9(3-5-10)14-7-8-1-6-11(16)13(18)12(8)17/h1-7,15-18H/b14-7+
AuxInfo	1/0/N:1,2,3,5,6,4,13,7,8,9,10,11,12,14,15,16,17,18/E:(2,3)(4,5)/rA:29nCCCCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;s5d6;s4;d7;d10s11;s7;s8w13;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s15;s16;s17;s18;/rC:;4.3302,.495,0;3.4605,-1.0063,0;-.8675,.4975,0;5.2,-.0089,0;4.3303,-1.5102,0;.8675,.4975,0;3.4648,-.0063,0;5.2044,-1.014,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;6.0697,-1.5152,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;4.3302,.995,0;3.0268,-1.255,0;-1.3001,.2469,0;5.6326,.2418,0;4.3281,-2.0101,0;1.7321,-.5038,0;6.5031,-1.2659,0;-2.1673,1.7489,0;1.7365,2.5001,0;-.433,3.2604,0;
Duplicates	CHEMBL5198404
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198404.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198404.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198404.sdf