CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181254 (96875)

Formula C₁₂H₁₄O₅

MW 238.24

InChIKey TURXCFUGBPBPRS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.62

logP 1.406

PSA 83.83

MR 61.3545

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.90724

PM7_Total_Energy_ev -3139.96026

PM7_Electronic_Energy_ev -19191.01314

PM7_Dipole_Debye 4.34244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.487

PM7_LUMO_Energy_ev -0.629

PM7_COSMO_Area_square_ang 258.82

PM7_COSMO_Volue_cubic_ang 279.36

PM7_Electron_Affinity_ev 0.629

PM7_Ionization_Energy_ev 9.487

PM7_Energy_Gap_ev 8.858

PM7_Global_Hardness_ev 4.429

PM7_Global_Softness_ev 0.22578460149017837

PM7_Chemical_Potential_ev -5.058

PM7_Electronigativity_ev 5.058

PM7_Back_Donation_Energy_ev -1.10725

PM7_Electrophilicity_ev 2.8881648227590877

OPENEYE_Name ethyl 2-(2-acetyl-3,5-dihydroxy-phenyl)acetate

SMILES c1c(c(c(cc1O)O)C(=O)C)CC(=O)OCC

Canonical_SMILES CCOC(=O)Cc1cc(O)cc(c1C(=O)C)O

InChI 1/C12H14O5/c1-3-17-11(16)5-8-4-9(14)6-10(15)12(8)7(2)13/h4,6,14-15H,3,5H2,1-2H3

InChI_3D 1S/C12H14O5/c1-3-17-11(16)5-8-4-9(14)6-10(15)12(8)7(2)13/h4,6,14-15H,3,5H2,1-2H3

AuxInfo 1/0/N:10,9,12,1,11,2,7,4,5,6,8,3,13,15,16,14,17/rA:31nCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;s3;;s7;;s4s8;s10;d7;d8;s5;s6;s8s12;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s16;/rC:;.8675,1.5027,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.3856,2.3732,0;-2.5981,-.505,0;-2.3886,3.3732,0;-4.3272,-2.5075,0;-1.7328,-.0038,0;-3.4619,-2.0063,0;-3.2502,1.8707,0;-3.4648,-.0063,0;1.7328,-.0038,0;0,3.0104,0;-2.5966,-1.505,0;0,-.5,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;-4.0766,-2.9402,0;-4.5779,-2.0749,0;-4.7599,-2.7582,0;-1.4822,-.4364,0;-1.9834,.4289,0;-3.7126,-1.5736,0;-3.2113,-2.4389,0;2.1662,.2456,0;.433,3.2604,0;

Duplicates ChEBI181254

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181254.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181254.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181254.sdf

Formula	C₁₂H₁₄O₅
MW	238.24
InChIKey	TURXCFUGBPBPRS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.62
logP	1.406
PSA	83.83
MR	61.3545
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.90724
PM7_Total_Energy_ev	-3139.96026
PM7_Electronic_Energy_ev	-19191.01314
PM7_Dipole_Debye	4.34244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.487
PM7_LUMO_Energy_ev	-0.629
PM7_COSMO_Area_square_ang	258.82
PM7_COSMO_Volue_cubic_ang	279.36
PM7_Electron_Affinity_ev	0.629
PM7_Ionization_Energy_ev	9.487
PM7_Energy_Gap_ev	8.858
PM7_Global_Hardness_ev	4.429
PM7_Global_Softness_ev	0.22578460149017837
PM7_Chemical_Potential_ev	-5.058
PM7_Electronigativity_ev	5.058
PM7_Back_Donation_Energy_ev	-1.10725
PM7_Electrophilicity_ev	2.8881648227590877
OPENEYE_Name	ethyl 2-(2-acetyl-3,5-dihydroxy-phenyl)acetate
SMILES	c1c(c(c(cc1O)O)C(=O)C)CC(=O)OCC
Canonical_SMILES	CCOC(=O)Cc1cc(O)cc(c1C(=O)C)O
InChI	1/C12H14O5/c1-3-17-11(16)5-8-4-9(14)6-10(15)12(8)7(2)13/h4,6,14-15H,3,5H2,1-2H3
InChI_3D	1S/C12H14O5/c1-3-17-11(16)5-8-4-9(14)6-10(15)12(8)7(2)13/h4,6,14-15H,3,5H2,1-2H3
AuxInfo	1/0/N:10,9,12,1,11,2,7,4,5,6,8,3,13,15,16,14,17/rA:31nCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;s3;;s7;;s4s8;s10;d7;d8;s5;s6;s8s12;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s16;/rC:;.8675,1.5027,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.3856,2.3732,0;-2.5981,-.505,0;-2.3886,3.3732,0;-4.3272,-2.5075,0;-1.7328,-.0038,0;-3.4619,-2.0063,0;-3.2502,1.8707,0;-3.4648,-.0063,0;1.7328,-.0038,0;0,3.0104,0;-2.5966,-1.505,0;0,-.5,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;-4.0766,-2.9402,0;-4.5779,-2.0749,0;-4.7599,-2.7582,0;-1.4822,-.4364,0;-1.9834,.4289,0;-3.7126,-1.5736,0;-3.2113,-2.4389,0;2.1662,.2456,0;.433,3.2604,0;
Duplicates	ChEBI181254
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181254.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181254.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181254.sdf