CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4316_t0 (1692)

Formula C₁₀H₁₂O₅

MW 212.2

InChIKey ZTBAPEIDNUHRNC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.03

logP 0.5844

PSA 75.99

MR 52.8053

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.69139

PM7_Total_Energy_ev -2865.55763

PM7_Electronic_Energy_ev -16032.93694

PM7_Dipole_Debye 2.78919

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.033

PM7_LUMO_Energy_ev -0.956

PM7_COSMO_Area_square_ang 234.71

PM7_COSMO_Volue_cubic_ang 240.33

PM7_Electron_Affinity_ev 0.956

PM7_Ionization_Energy_ev 9.033

PM7_Energy_Gap_ev 8.077

PM7_Global_Hardness_ev 4.0385

PM7_Global_Softness_ev 0.2476166893648632

PM7_Chemical_Potential_ev -4.9945

PM7_Electronigativity_ev 4.9945

PM7_Back_Donation_Energy_ev -1.009625

PM7_Electrophilicity_ev 3.088402903305683

OPENEYE_Name 2-hydroxy-1-(4-hydroxy-3,5-dimethoxy-phenyl)ethanone

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

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

InChI 1/C10H12O5/c1-14-8-3-6(7(12)5-11)4-9(15-2)10(8)13/h3-4,11,13H,5H2,1-2H3

InChI_3D 1S/C10H12O5/c1-14-8-3-6(7(12)5-11)4-9(15-2)10(8)13/h3-4,11,13H,5H2,1-2H3

AuxInfo 1/0/N:8,9,1,2,10,3,7,4,5,6,13,11,12,14,15/E:(1,2)(3,4)(8,9)(14,15)/rA:27nCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;;s7;d7;s6;s10;s4s8;s5s9;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;/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,-1.5,0;-.866,-1.5,0;0,3.0104,0;1.7321,-2,0;-2.3856,2.3732,0;1.735,2.0001,0;-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;1.116,-1.067,0;.616,-1.933,0;-.433,3.2604,0;2.1651,-1.75,0;

Duplicates ChEBI4316_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4316_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4316_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4316_t0.sdf

Formula	C₁₀H₁₂O₅
MW	212.2
InChIKey	ZTBAPEIDNUHRNC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.03
logP	0.5844
PSA	75.99
MR	52.8053
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.69139
PM7_Total_Energy_ev	-2865.55763
PM7_Electronic_Energy_ev	-16032.93694
PM7_Dipole_Debye	2.78919
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.033
PM7_LUMO_Energy_ev	-0.956
PM7_COSMO_Area_square_ang	234.71
PM7_COSMO_Volue_cubic_ang	240.33
PM7_Electron_Affinity_ev	0.956
PM7_Ionization_Energy_ev	9.033
PM7_Energy_Gap_ev	8.077
PM7_Global_Hardness_ev	4.0385
PM7_Global_Softness_ev	0.2476166893648632
PM7_Chemical_Potential_ev	-4.9945
PM7_Electronigativity_ev	4.9945
PM7_Back_Donation_Energy_ev	-1.009625
PM7_Electrophilicity_ev	3.088402903305683
OPENEYE_Name	2-hydroxy-1-(4-hydroxy-3,5-dimethoxy-phenyl)ethanone
SMILES	c1c(cc(c(c1OC)O)OC)C(=O)CO
Canonical_SMILES	OCC(=O)c1cc(OC)c(c(c1)OC)O
InChI	1/C10H12O5/c1-14-8-3-6(7(12)5-11)4-9(15-2)10(8)13/h3-4,11,13H,5H2,1-2H3
InChI_3D	1S/C10H12O5/c1-14-8-3-6(7(12)5-11)4-9(15-2)10(8)13/h3-4,11,13H,5H2,1-2H3
AuxInfo	1/0/N:8,9,1,2,10,3,7,4,5,6,13,11,12,14,15/E:(1,2)(3,4)(8,9)(14,15)/rA:27nCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;;s7;d7;s6;s10;s4s8;s5s9;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;/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,-1.5,0;-.866,-1.5,0;0,3.0104,0;1.7321,-2,0;-2.3856,2.3732,0;1.735,2.0001,0;-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;1.116,-1.067,0;.616,-1.933,0;-.433,3.2604,0;2.1651,-1.75,0;
Duplicates	ChEBI4316_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4316_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4316_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4316_t0.sdf