CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194012 (107352)

Formula C₁₀H₁₂O₆

MW 228.2

InChIKey MJZXQRQWAWCETQ-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 1.1162

PSA 85.22

MR 54.9003

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.16093

PM7_Total_Energy_ev -3160.97548

PM7_Electronic_Energy_ev -18668.71766

PM7_Dipole_Debye 2.58998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.013

PM7_LUMO_Energy_ev -1.03

PM7_COSMO_Area_square_ang 236.09

PM7_COSMO_Volue_cubic_ang 252.75

PM7_Electron_Affinity_ev 1.03

PM7_Ionization_Energy_ev 9.013

PM7_Energy_Gap_ev 7.983

PM7_Global_Hardness_ev 3.9915

PM7_Global_Softness_ev 0.2505323813102844

PM7_Chemical_Potential_ev -5.0215

PM7_Electronigativity_ev 5.0215

PM7_Back_Donation_Energy_ev -0.997875

PM7_Electrophilicity_ev 3.1586449016660403

OPENEYE_Name 2-hydroxy-3,4,5-trimethoxy-benzoic acid

SMILES c1c(c(c(c(c1OC)OC)OC)O)C(=O)O

Canonical_SMILES COc1cc(C(=O)O)c(c(c1OC)OC)O

InChI 1/C10H12O6/c1-14-6-4-5(10(12)13)7(11)9(16-3)8(6)15-2/h4,11H,1-3H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H12O6/c1-14-6-4-5(10(12)13)7(11)9(16-3)8(6)15-2/h4,11H,1-3H3,(H,12,13)

AuxInfo 1/1/N:8,9,10,1,2,3,4,5,6,7,12,11,13,14,15,16/E:(12,13)/F:8,9,10,1,2,3,4,5,6,7,12,13,11,14,15,16/rA:28nCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s2;;;;d7;s4;s7;s3s8;s5s9;s6s10;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;1.7313,-1.0038,0;1.7379,3.0001,0;-.866,3.5104,0;-2.5995,.495,0;-1.735,2.0001,0;-1.7313,-1.0038,0;1.7328,-.0038,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-2.1673,1.7489,0;-2.164,-1.2544,0;

Duplicates ChEBI194012

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194012.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194012.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194012.sdf

Formula	C₁₀H₁₂O₆
MW	228.2
InChIKey	MJZXQRQWAWCETQ-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	1.1162
PSA	85.22
MR	54.9003
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.16093
PM7_Total_Energy_ev	-3160.97548
PM7_Electronic_Energy_ev	-18668.71766
PM7_Dipole_Debye	2.58998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.013
PM7_LUMO_Energy_ev	-1.03
PM7_COSMO_Area_square_ang	236.09
PM7_COSMO_Volue_cubic_ang	252.75
PM7_Electron_Affinity_ev	1.03
PM7_Ionization_Energy_ev	9.013
PM7_Energy_Gap_ev	7.983
PM7_Global_Hardness_ev	3.9915
PM7_Global_Softness_ev	0.2505323813102844
PM7_Chemical_Potential_ev	-5.0215
PM7_Electronigativity_ev	5.0215
PM7_Back_Donation_Energy_ev	-0.997875
PM7_Electrophilicity_ev	3.1586449016660403
OPENEYE_Name	2-hydroxy-3,4,5-trimethoxy-benzoic acid
SMILES	c1c(c(c(c(c1OC)OC)OC)O)C(=O)O
Canonical_SMILES	COc1cc(C(=O)O)c(c(c1OC)OC)O
InChI	1/C10H12O6/c1-14-6-4-5(10(12)13)7(11)9(16-3)8(6)15-2/h4,11H,1-3H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H12O6/c1-14-6-4-5(10(12)13)7(11)9(16-3)8(6)15-2/h4,11H,1-3H3,(H,12,13)
AuxInfo	1/1/N:8,9,10,1,2,3,4,5,6,7,12,11,13,14,15,16/E:(12,13)/F:8,9,10,1,2,3,4,5,6,7,12,13,11,14,15,16/rA:28nCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s2;;;;d7;s4;s7;s3s8;s5s9;s6s10;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;1.7313,-1.0038,0;1.7379,3.0001,0;-.866,3.5104,0;-2.5995,.495,0;-1.735,2.0001,0;-1.7313,-1.0038,0;1.7328,-.0038,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-2.1673,1.7489,0;-2.164,-1.2544,0;
Duplicates	ChEBI194012
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194012.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194012.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194012.sdf