CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4316_t1 (1693)

Formula C₁₀H₁₂O₅

MW 212.2

InChIKey KDURGYYUZZJBOL-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 1

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 0.04

logP 0.6417

PSA 75.99

MR 52.5838

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.0882

PM7_Total_Energy_ev -2865.27821

PM7_Electronic_Energy_ev -16115.53261

PM7_Dipole_Debye 1.31413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.747

PM7_LUMO_Energy_ev -0.242

PM7_COSMO_Area_square_ang 234.63

PM7_COSMO_Volue_cubic_ang 241.58

PM7_Electron_Affinity_ev 0.242

PM7_Ionization_Energy_ev 8.747

PM7_Energy_Gap_ev 8.505

PM7_Global_Hardness_ev 4.2525

PM7_Global_Softness_ev 0.23515579071134626

PM7_Chemical_Potential_ev -4.4945

PM7_Electronigativity_ev 4.4945

PM7_Back_Donation_Energy_ev -1.063125

PM7_Electrophilicity_ev 2.3751358318636098

OPENEYE_Name (2~{R})-2-hydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)acetaldehyde

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

Canonical_SMILES COc1cc(cc(c1O)OC)[C@H](C=O)O

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

InChI_3D 1S/C10H12O5/c1-14-8-3-6(7(12)5-11)4-9(15-2)10(8)13/h3-5,7,12-13H,1-2H3/t7-/m0/s1

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:27cCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;;s7;s7;s6;d10;s4s8;s5s9;s1;s2;s7;s8;s8;s8;s9;s9;s9;s10;s11;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;0,-2,0;1,-1,0;0,3.0104,0;-.866,-2.5,0;-2.3856,2.3732,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-.5,-1,0;-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;.433,-2.25,0;1.25,-1.433,0;-.433,3.2604,0;

Duplicates ChEBI4316_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4316_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4316_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4316_t1.sdf

Formula	C₁₀H₁₂O₅
MW	212.2
InChIKey	KDURGYYUZZJBOL-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	1
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	0.04
logP	0.6417
PSA	75.99
MR	52.5838
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.0882
PM7_Total_Energy_ev	-2865.27821
PM7_Electronic_Energy_ev	-16115.53261
PM7_Dipole_Debye	1.31413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.747
PM7_LUMO_Energy_ev	-0.242
PM7_COSMO_Area_square_ang	234.63
PM7_COSMO_Volue_cubic_ang	241.58
PM7_Electron_Affinity_ev	0.242
PM7_Ionization_Energy_ev	8.747
PM7_Energy_Gap_ev	8.505
PM7_Global_Hardness_ev	4.2525
PM7_Global_Softness_ev	0.23515579071134626
PM7_Chemical_Potential_ev	-4.4945
PM7_Electronigativity_ev	4.4945
PM7_Back_Donation_Energy_ev	-1.063125
PM7_Electrophilicity_ev	2.3751358318636098
OPENEYE_Name	(2~{R})-2-hydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)acetaldehyde
SMILES	c1c(cc(c(c1OC)O)OC)C(C=O)O
Canonical_SMILES	COc1cc(cc(c1O)OC)[C@H](C=O)O
InChI	1/C10H12O5/c1-14-8-3-6(7(12)5-11)4-9(15-2)10(8)13/h3-5,7,12-13H,1-2H3
InChI_3D	1S/C10H12O5/c1-14-8-3-6(7(12)5-11)4-9(15-2)10(8)13/h3-5,7,12-13H,1-2H3/t7-/m0/s1
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:27cCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;;s7;s7;s6;d10;s4s8;s5s9;s1;s2;s7;s8;s8;s8;s9;s9;s9;s10;s11;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;0,-2,0;1,-1,0;0,3.0104,0;-.866,-2.5,0;-2.3856,2.3732,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-.5,-1,0;-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;.433,-2.25,0;1.25,-1.433,0;-.433,3.2604,0;
Duplicates	ChEBI4316_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4316_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4316_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4316_t1.sdf