CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189795 (103936)

Formula C₁₂H₁₁NO₅

MW 249.22

InChIKey ALHJTFFFSQGYSH-KGCNKATMNA-N

Entry_Date 2023-11-01

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 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.18

logP 1.6467

PSA 88.77

MR 62.281

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.74704

PM7_Total_Energy_ev -3284.32545

PM7_Electronic_Energy_ev -20122.92021

PM7_Dipole_Debye 3.21355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.274

PM7_LUMO_Energy_ev -0.792

PM7_COSMO_Area_square_ang 252.12

PM7_COSMO_Volue_cubic_ang 277.28

PM7_Electron_Affinity_ev 0.792

PM7_Ionization_Energy_ev 9.274

PM7_Energy_Gap_ev 8.482

PM7_Global_Hardness_ev 4.241

PM7_Global_Softness_ev 0.23579344494223062

PM7_Chemical_Potential_ev -5.033

PM7_Electronigativity_ev 5.033

PM7_Back_Donation_Energy_ev -1.06025

PM7_Electrophilicity_ev 2.986452369724122

OPENEYE_Name 2-[(4-methoxybenzofuran-5-carbonyl)amino]acetic acid

SMILES c1cc2c(cco2)c(c1C(=O)NCC(=O)O)OC

Canonical_SMILES COc1c(ccc2c1cco2)C(=O)NCC(=O)O

InChI 1/C12H11NO5/c1-17-11-7-4-5-18-9(7)3-2-8(11)12(16)13-6-10(14)15/h2-5H,6H2,1H3,(H,13,16)(H,14,15)/f/h13-14H

InChI_3D 1S/C12H11NO5/c1-17-11-7-4-5-18-9(7)3-2-8(11)12(16)13-6-10(14)15/h2-5H,6H2,1H3,(H,13,16)(H,14,15)

AuxInfo 1/1/N:11,1,2,3,4,12,5,6,7,10,8,9,13,15,17,14,18,16/E:(14,15)/F:11,1,2,3,4,12,5,6,7,10,8,9,13,17,15,14,18,16/rA:29nCCCCCCCCCCCCNOOOOOHHHHHHHHHHH/rB:d1;;d3;s3;s1;s2d5;s5d6;s6;;;s10;s9s12;d9;d10;s4s7;s10;s8s11;s1;s2;s3;s4;s11;s11;s11;s12;s12;s13;s17;/rC:0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;.868,-.4978,0;-.8653,-.5013,0;-2.5945,-2.5038,0;1.7332,-1.9983,0;-1.7292,-2.0025,0;-.8639,-1.5013,0;-1.732,-.0025,0;-3.4612,-2.005,0;2.6938,1.3169,0;-2.593,-3.5038,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;1.483,-2.4311,0;1.9835,-1.5654,0;2.1661,-2.2485,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;-.4305,-1.7506,0;-3.0257,-3.7544,0;

Duplicates ChEBI189795

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189795.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189795.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189795.sdf

Formula	C₁₂H₁₁NO₅
MW	249.22
InChIKey	ALHJTFFFSQGYSH-KGCNKATMNA-N
Entry_Date	2023-11-01
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	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.18
logP	1.6467
PSA	88.77
MR	62.281
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.74704
PM7_Total_Energy_ev	-3284.32545
PM7_Electronic_Energy_ev	-20122.92021
PM7_Dipole_Debye	3.21355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.274
PM7_LUMO_Energy_ev	-0.792
PM7_COSMO_Area_square_ang	252.12
PM7_COSMO_Volue_cubic_ang	277.28
PM7_Electron_Affinity_ev	0.792
PM7_Ionization_Energy_ev	9.274
PM7_Energy_Gap_ev	8.482
PM7_Global_Hardness_ev	4.241
PM7_Global_Softness_ev	0.23579344494223062
PM7_Chemical_Potential_ev	-5.033
PM7_Electronigativity_ev	5.033
PM7_Back_Donation_Energy_ev	-1.06025
PM7_Electrophilicity_ev	2.986452369724122
OPENEYE_Name	2-[(4-methoxybenzofuran-5-carbonyl)amino]acetic acid
SMILES	c1cc2c(cco2)c(c1C(=O)NCC(=O)O)OC
Canonical_SMILES	COc1c(ccc2c1cco2)C(=O)NCC(=O)O
InChI	1/C12H11NO5/c1-17-11-7-4-5-18-9(7)3-2-8(11)12(16)13-6-10(14)15/h2-5H,6H2,1H3,(H,13,16)(H,14,15)/f/h13-14H
InChI_3D	1S/C12H11NO5/c1-17-11-7-4-5-18-9(7)3-2-8(11)12(16)13-6-10(14)15/h2-5H,6H2,1H3,(H,13,16)(H,14,15)
AuxInfo	1/1/N:11,1,2,3,4,12,5,6,7,10,8,9,13,15,17,14,18,16/E:(14,15)/F:11,1,2,3,4,12,5,6,7,10,8,9,13,17,15,14,18,16/rA:29nCCCCCCCCCCCCNOOOOOHHHHHHHHHHH/rB:d1;;d3;s3;s1;s2d5;s5d6;s6;;;s10;s9s12;d9;d10;s4s7;s10;s8s11;s1;s2;s3;s4;s11;s11;s11;s12;s12;s13;s17;/rC:0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;.868,-.4978,0;-.8653,-.5013,0;-2.5945,-2.5038,0;1.7332,-1.9983,0;-1.7292,-2.0025,0;-.8639,-1.5013,0;-1.732,-.0025,0;-3.4612,-2.005,0;2.6938,1.3169,0;-2.593,-3.5038,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;1.483,-2.4311,0;1.9835,-1.5654,0;2.1661,-2.2485,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;-.4305,-1.7506,0;-3.0257,-3.7544,0;
Duplicates	ChEBI189795
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189795.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189795.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189795.sdf