CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7020 (3196)

Formula C₁₁H₁₄O₄

MW 210.23

InChIKey ASABIRFQGVWRDC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 2.0322

PSA 77.76

MR 57.1265

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.83662

PM7_Total_Energy_ev -2721.97665

PM7_Electronic_Energy_ev -16273.17827

PM7_Dipole_Debye 5.31406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.667

PM7_LUMO_Energy_ev -0.493

PM7_COSMO_Area_square_ang 230.93

PM7_COSMO_Volue_cubic_ang 252.19

PM7_Electron_Affinity_ev 0.493

PM7_Ionization_Energy_ev 9.667

PM7_Energy_Gap_ev 9.174

PM7_Global_Hardness_ev 4.587

PM7_Global_Softness_ev 0.21800741225201656

PM7_Chemical_Potential_ev -5.08

PM7_Electronigativity_ev 5.08

PM7_Back_Donation_Energy_ev -1.14675

PM7_Electrophilicity_ev 2.8129932417702204

OPENEYE_Name (2~{S})-2-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one

SMILES c1c(cc(c(c1O)C(=O)C(C)CC)O)O

Canonical_SMILES CC[C@@H](C(=O)c1c(O)cc(cc1O)O)C

InChI 1/C11H14O4/c1-3-6(2)11(15)10-8(13)4-7(12)5-9(10)14/h4-6,12-14H,3H2,1-2H3

InChI_3D 1S/C11H14O4/c1-3-6(2)11(15)10-8(13)4-7(12)5-9(10)14/h4-6,12-14H,3H2,1-2H3/t6-/m0/s1

AuxInfo 1/0/N:8,9,10,1,2,11,4,5,6,3,7,13,14,15,12/E:(4,5)(8,9)(13,14)/rA:29cCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;;;s8;s7s9s10;d7;s4;s5;s6;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s11;s13;s14;s15;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;2.7409,3.9972,0;.738,3.0031,0;2.7379,2.9972,0;1.7379,3.0001,0;2.5995,1.4976,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.7604,0;0,-.5,0;-1.3012,1.7514,0;2.2409,3.9987,0;3.2409,3.9957,0;2.7424,4.4972,0;.7365,2.5031,0;.7394,3.5031,0;.238,3.0046,0;2.7365,2.4972,0;3.2379,2.9957,0;1.7394,3.5001,0;-1.7321,-.5038,0;2.1662,.2456,0;-.433,4.0104,0;

Duplicates ChEBI7020;ChEBI134326_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7020.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7020.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7020.sdf

Formula	C₁₁H₁₄O₄
MW	210.23
InChIKey	ASABIRFQGVWRDC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	2.0322
PSA	77.76
MR	57.1265
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.83662
PM7_Total_Energy_ev	-2721.97665
PM7_Electronic_Energy_ev	-16273.17827
PM7_Dipole_Debye	5.31406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.667
PM7_LUMO_Energy_ev	-0.493
PM7_COSMO_Area_square_ang	230.93
PM7_COSMO_Volue_cubic_ang	252.19
PM7_Electron_Affinity_ev	0.493
PM7_Ionization_Energy_ev	9.667
PM7_Energy_Gap_ev	9.174
PM7_Global_Hardness_ev	4.587
PM7_Global_Softness_ev	0.21800741225201656
PM7_Chemical_Potential_ev	-5.08
PM7_Electronigativity_ev	5.08
PM7_Back_Donation_Energy_ev	-1.14675
PM7_Electrophilicity_ev	2.8129932417702204
OPENEYE_Name	(2~{S})-2-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one
SMILES	c1c(cc(c(c1O)C(=O)C(C)CC)O)O
Canonical_SMILES	CC[C@@H](C(=O)c1c(O)cc(cc1O)O)C
InChI	1/C11H14O4/c1-3-6(2)11(15)10-8(13)4-7(12)5-9(10)14/h4-6,12-14H,3H2,1-2H3
InChI_3D	1S/C11H14O4/c1-3-6(2)11(15)10-8(13)4-7(12)5-9(10)14/h4-6,12-14H,3H2,1-2H3/t6-/m0/s1
AuxInfo	1/0/N:8,9,10,1,2,11,4,5,6,3,7,13,14,15,12/E:(4,5)(8,9)(13,14)/rA:29cCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;;;s8;s7s9s10;d7;s4;s5;s6;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s11;s13;s14;s15;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;2.7409,3.9972,0;.738,3.0031,0;2.7379,2.9972,0;1.7379,3.0001,0;2.5995,1.4976,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.7604,0;0,-.5,0;-1.3012,1.7514,0;2.2409,3.9987,0;3.2409,3.9957,0;2.7424,4.4972,0;.7365,2.5031,0;.7394,3.5031,0;.238,3.0046,0;2.7365,2.4972,0;3.2379,2.9957,0;1.7394,3.5001,0;-1.7321,-.5038,0;2.1662,.2456,0;-.433,4.0104,0;
Duplicates	ChEBI7020;ChEBI134326_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7020.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7020.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7020.sdf