CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194013 (107353)

Formula C₁₀H₁₂O₆

MW 228.2

InChIKey OZVYEGWZRQNYFX-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 0.44

logP 1.1162

PSA 85.22

MR 54.9003

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.04308

PM7_Total_Energy_ev -3160.99458

PM7_Electronic_Energy_ev -18707.4695

PM7_Dipole_Debye 4.61587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.226

PM7_LUMO_Energy_ev -0.449

PM7_COSMO_Area_square_ang 239.51

PM7_COSMO_Volue_cubic_ang 254.99

PM7_Electron_Affinity_ev 0.449

PM7_Ionization_Energy_ev 9.226

PM7_Energy_Gap_ev 8.777

PM7_Global_Hardness_ev 4.3885

PM7_Global_Softness_ev 0.2278682921271505

PM7_Chemical_Potential_ev -4.8375

PM7_Electronigativity_ev 4.8375

PM7_Back_Donation_Energy_ev -1.097125

PM7_Electrophilicity_ev 2.6662192377805627

OPENEYE_Name 6-hydroxy-2,3,4-trimethoxy-benzoic acid

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

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

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

AuxInfo 1/1/N:8,10,9,1,3,4,2,6,5,7,12,11,13,14,16,15/E:(12,13)/F:8,10,9,1,3,4,2,6,5,7,12,13,11,14,16,15/rA:28nCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s2;;;;d7;s3;s7;s4s8;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;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;1.7313,-1.0038,0;0,-1,0;2.5995,.495,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;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;.433,-1.25,0;3.0322,.2444,0;

Duplicates ChEBI194013

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194013.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194013.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194013.sdf

Formula	C₁₀H₁₂O₆
MW	228.2
InChIKey	OZVYEGWZRQNYFX-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	0.44
logP	1.1162
PSA	85.22
MR	54.9003
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.04308
PM7_Total_Energy_ev	-3160.99458
PM7_Electronic_Energy_ev	-18707.4695
PM7_Dipole_Debye	4.61587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.226
PM7_LUMO_Energy_ev	-0.449
PM7_COSMO_Area_square_ang	239.51
PM7_COSMO_Volue_cubic_ang	254.99
PM7_Electron_Affinity_ev	0.449
PM7_Ionization_Energy_ev	9.226
PM7_Energy_Gap_ev	8.777
PM7_Global_Hardness_ev	4.3885
PM7_Global_Softness_ev	0.2278682921271505
PM7_Chemical_Potential_ev	-4.8375
PM7_Electronigativity_ev	4.8375
PM7_Back_Donation_Energy_ev	-1.097125
PM7_Electrophilicity_ev	2.6662192377805627
OPENEYE_Name	6-hydroxy-2,3,4-trimethoxy-benzoic acid
SMILES	c1c(c(c(c(c1OC)OC)OC)C(=O)O)O
Canonical_SMILES	COc1cc(O)c(c(c1OC)OC)C(=O)O
InChI	1/C10H12O6/c1-14-6-4-5(11)7(10(12)13)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(11)7(10(12)13)9(16-3)8(6)15-2/h4,11H,1-3H3,(H,12,13)
AuxInfo	1/1/N:8,10,9,1,3,4,2,6,5,7,12,11,13,14,16,15/E:(12,13)/F:8,10,9,1,3,4,2,6,5,7,12,13,11,14,16,15/rA:28nCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s2;;;;d7;s3;s7;s4s8;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;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;1.7313,-1.0038,0;0,-1,0;2.5995,.495,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;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;.433,-1.25,0;3.0322,.2444,0;
Duplicates	ChEBI194013
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194013.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194013.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194013.sdf