CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI454991 (108744)

Formula C₁₀H₁₂O₅

MW 212.2

InChIKey SJSOFNCYXJUNBT-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 1.4106

PSA 64.99

MR 52.8773

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.82221

PM7_Total_Energy_ev -2865.68089

PM7_Electronic_Energy_ev -16431.98173

PM7_Dipole_Debye 3.68499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.38

PM7_LUMO_Energy_ev -0.877

PM7_COSMO_Area_square_ang 229.66

PM7_COSMO_Volue_cubic_ang 243.75

PM7_Electron_Affinity_ev 0.877

PM7_Ionization_Energy_ev 9.38

PM7_Energy_Gap_ev 8.503

PM7_Global_Hardness_ev 4.2515

PM7_Global_Softness_ev 0.2352111019640127

PM7_Chemical_Potential_ev -5.1285

PM7_Electronigativity_ev 5.1285

PM7_Back_Donation_Energy_ev -1.062875

PM7_Electrophilicity_ev 3.0932038398212396

OPENEYE_Name 3,4,5-trimethoxybenzoic acid

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

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

InChI 1/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)

AuxInfo 1/1/N:8,9,10,1,2,3,4,5,6,7,11,12,13,14,15/E:(1,2)(4,5)(7,8)(11,12)(13,14)/F:8,9,10,1,2,3,4,5,6,7,12,11,13,14,15/E:(1,2)(4,5)(7,8)(13,14)/rA:27nCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;;;d7;s7;s4s8;s5s9;s6s10;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;-.866,-1.5,0;.866,-1.5,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;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;.866,-2,0;

Duplicates ChEBI454991

mol2_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000454750-0000454999/ChEBI454991.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000454750-0000454999/ChEBI454991.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000454750-0000454999/ChEBI454991.sdf

Formula	C₁₀H₁₂O₅
MW	212.2
InChIKey	SJSOFNCYXJUNBT-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	1.4106
PSA	64.99
MR	52.8773
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.82221
PM7_Total_Energy_ev	-2865.68089
PM7_Electronic_Energy_ev	-16431.98173
PM7_Dipole_Debye	3.68499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.38
PM7_LUMO_Energy_ev	-0.877
PM7_COSMO_Area_square_ang	229.66
PM7_COSMO_Volue_cubic_ang	243.75
PM7_Electron_Affinity_ev	0.877
PM7_Ionization_Energy_ev	9.38
PM7_Energy_Gap_ev	8.503
PM7_Global_Hardness_ev	4.2515
PM7_Global_Softness_ev	0.2352111019640127
PM7_Chemical_Potential_ev	-5.1285
PM7_Electronigativity_ev	5.1285
PM7_Back_Donation_Energy_ev	-1.062875
PM7_Electrophilicity_ev	3.0932038398212396
OPENEYE_Name	3,4,5-trimethoxybenzoic acid
SMILES	c1c(cc(c(c1OC)OC)OC)C(=O)O
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)O
InChI	1/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)
AuxInfo	1/1/N:8,9,10,1,2,3,4,5,6,7,11,12,13,14,15/E:(1,2)(4,5)(7,8)(11,12)(13,14)/F:8,9,10,1,2,3,4,5,6,7,12,11,13,14,15/E:(1,2)(4,5)(7,8)(13,14)/rA:27nCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;;;d7;s7;s4s8;s5s9;s6s10;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;-.866,-1.5,0;.866,-1.5,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;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;.866,-2,0;
Duplicates	ChEBI454991
mol2_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000454750-0000454999/ChEBI454991.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000454750-0000454999/ChEBI454991.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000454750-0000454999/ChEBI454991.sdf