CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193328 (106682)

Formula C₁₁H₈O₅

MW 220.18

InChIKey JMHCDGDUHPYYSG-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.62

logP 1.7087

PSA 76.74

MR 54.6723

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.54828

PM7_Total_Energy_ev -2933.93564

PM7_Electronic_Energy_ev -16641.20328

PM7_Dipole_Debye 4.18759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.436

PM7_LUMO_Energy_ev -1.114

PM7_COSMO_Area_square_ang 222.66

PM7_COSMO_Volue_cubic_ang 240.51

PM7_Electron_Affinity_ev 1.114

PM7_Ionization_Energy_ev 9.436

PM7_Energy_Gap_ev 8.322

PM7_Global_Hardness_ev 4.161

PM7_Global_Softness_ev 0.2403268445085316

PM7_Chemical_Potential_ev -5.275

PM7_Electronigativity_ev 5.275

PM7_Back_Donation_Energy_ev -1.04025

PM7_Electrophilicity_ev 3.343622326363855

OPENEYE_Name 2-(4-methoxybenzofuran-5-yl)-2-oxo-acetic acid

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

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

InChI 1/C11H8O5/c1-15-10-6-4-5-16-8(6)3-2-7(10)9(12)11(13)14/h2-5H,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C11H8O5/c1-15-10-6-4-5-16-8(6)3-2-7(10)9(12)11(13)14/h2-5H,1H3,(H,13,14)

AuxInfo 1/1/N:11,1,2,3,4,5,6,7,9,8,10,12,13,15,16,14/E:(13,14)/F:11,1,2,3,4,5,6,7,9,8,10,12,15,13,16,14/rA:24nCCCCCCCCCCCOOOOOHHHHHHHH/rB:d1;;d3;s3;s1;s2d5;s5d6;s6;s9;;d9;d10;s4s7;s10;s8s11;s1;s2;s3;s4;s11;s11;s11;s15;/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;-.8639,-1.5013,0;1.7332,-1.9983,0;-1.732,-.0025,0;.0029,-2,0;2.6938,1.3169,0;-1.7292,-2.0025,0;.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;-1.7284,-2.5025,0;

Duplicates ChEBI193328

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193328.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193328.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193328.sdf

Formula	C₁₁H₈O₅
MW	220.18
InChIKey	JMHCDGDUHPYYSG-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.62
logP	1.7087
PSA	76.74
MR	54.6723
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.54828
PM7_Total_Energy_ev	-2933.93564
PM7_Electronic_Energy_ev	-16641.20328
PM7_Dipole_Debye	4.18759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.436
PM7_LUMO_Energy_ev	-1.114
PM7_COSMO_Area_square_ang	222.66
PM7_COSMO_Volue_cubic_ang	240.51
PM7_Electron_Affinity_ev	1.114
PM7_Ionization_Energy_ev	9.436
PM7_Energy_Gap_ev	8.322
PM7_Global_Hardness_ev	4.161
PM7_Global_Softness_ev	0.2403268445085316
PM7_Chemical_Potential_ev	-5.275
PM7_Electronigativity_ev	5.275
PM7_Back_Donation_Energy_ev	-1.04025
PM7_Electrophilicity_ev	3.343622326363855
OPENEYE_Name	2-(4-methoxybenzofuran-5-yl)-2-oxo-acetic acid
SMILES	c1cc2c(cco2)c(c1C(=O)C(=O)O)OC
Canonical_SMILES	COc1c(ccc2c1cco2)C(=O)C(=O)O
InChI	1/C11H8O5/c1-15-10-6-4-5-16-8(6)3-2-7(10)9(12)11(13)14/h2-5H,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C11H8O5/c1-15-10-6-4-5-16-8(6)3-2-7(10)9(12)11(13)14/h2-5H,1H3,(H,13,14)
AuxInfo	1/1/N:11,1,2,3,4,5,6,7,9,8,10,12,13,15,16,14/E:(13,14)/F:11,1,2,3,4,5,6,7,9,8,10,12,15,13,16,14/rA:24nCCCCCCCCCCCOOOOOHHHHHHHH/rB:d1;;d3;s3;s1;s2d5;s5d6;s6;s9;;d9;d10;s4s7;s10;s8s11;s1;s2;s3;s4;s11;s11;s11;s15;/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;-.8639,-1.5013,0;1.7332,-1.9983,0;-1.732,-.0025,0;.0029,-2,0;2.6938,1.3169,0;-1.7292,-2.0025,0;.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;-1.7284,-2.5025,0;
Duplicates	ChEBI193328
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193328.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193328.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193328.sdf