CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08589 (8205)

Formula C₁₀H₁₂O₅

MW 212.2

InChIKey ZMXJAEGJWHJMGX-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 1.196

PSA 64.99

MR 52.7285

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.73212

PM7_Total_Energy_ev -2865.76407

PM7_Electronic_Energy_ev -16120.48041

PM7_Dipole_Debye 3.13291

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.847

PM7_LUMO_Energy_ev -0.597

PM7_COSMO_Area_square_ang 236.94

PM7_COSMO_Volue_cubic_ang 240.09

PM7_Electron_Affinity_ev 0.597

PM7_Ionization_Energy_ev 8.847

PM7_Energy_Gap_ev 8.25

PM7_Global_Hardness_ev 4.125

PM7_Global_Softness_ev 0.24242424242424243

PM7_Chemical_Potential_ev -4.722

PM7_Electronigativity_ev 4.722

PM7_Back_Donation_Energy_ev -1.03125

PM7_Electrophilicity_ev 2.7027010909090907

OPENEYE_Name methyl 4-hydroxy-3,5-dimethoxy-benzoate

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

Canonical_SMILES COC(=O)c1cc(OC)c(c(c1)OC)O

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

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

AuxInfo 1/0/N: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;s6;s4s8;s5s9;s7s10;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;-2.3886,3.3732,0;1.7379,3.0001,0;-.866,-2.5,0;.866,-1.5,0;0,3.0104,0;-2.3856,2.3732,0;1.735,2.0001,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;-.433,3.2604,0;

Duplicates DB08589

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08589.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08589.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08589.sdf

Formula	C₁₀H₁₂O₅
MW	212.2
InChIKey	ZMXJAEGJWHJMGX-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	1.196
PSA	64.99
MR	52.7285
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.73212
PM7_Total_Energy_ev	-2865.76407
PM7_Electronic_Energy_ev	-16120.48041
PM7_Dipole_Debye	3.13291
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.847
PM7_LUMO_Energy_ev	-0.597
PM7_COSMO_Area_square_ang	236.94
PM7_COSMO_Volue_cubic_ang	240.09
PM7_Electron_Affinity_ev	0.597
PM7_Ionization_Energy_ev	8.847
PM7_Energy_Gap_ev	8.25
PM7_Global_Hardness_ev	4.125
PM7_Global_Softness_ev	0.24242424242424243
PM7_Chemical_Potential_ev	-4.722
PM7_Electronigativity_ev	4.722
PM7_Back_Donation_Energy_ev	-1.03125
PM7_Electrophilicity_ev	2.7027010909090907
OPENEYE_Name	methyl 4-hydroxy-3,5-dimethoxy-benzoate
SMILES	c1c(cc(c(c1OC)O)OC)C(=O)OC
Canonical_SMILES	COC(=O)c1cc(OC)c(c(c1)OC)O
InChI	1/C10H12O5/c1-13-7-4-6(10(12)15-3)5-8(14-2)9(7)11/h4-5,11H,1-3H3
InChI_3D	1S/C10H12O5/c1-13-7-4-6(10(12)15-3)5-8(14-2)9(7)11/h4-5,11H,1-3H3
AuxInfo	1/0/N: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;s6;s4s8;s5s9;s7s10;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;-2.3886,3.3732,0;1.7379,3.0001,0;-.866,-2.5,0;.866,-1.5,0;0,3.0104,0;-2.3856,2.3732,0;1.735,2.0001,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;-.433,3.2604,0;
Duplicates	DB08589
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08589.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08589.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08589.sdf