CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188928 (103204)

Formula C₁₁H₁₄O₄

MW 210.23

InChIKey GKRZTNJKOXOWDK-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 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 1.7552

PSA 66.76

MR 56.5065

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.02498

PM7_Total_Energy_ev -2721.33211

PM7_Electronic_Energy_ev -16067.68444

PM7_Dipole_Debye 4.49686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.244

PM7_LUMO_Energy_ev -0.686

PM7_COSMO_Area_square_ang 240.14

PM7_COSMO_Volue_cubic_ang 252.19

PM7_Electron_Affinity_ev 0.686

PM7_Ionization_Energy_ev 9.244

PM7_Energy_Gap_ev 8.558

PM7_Global_Hardness_ev 4.279

PM7_Global_Softness_ev 0.23369946249123627

PM7_Chemical_Potential_ev -4.965

PM7_Electronigativity_ev 4.965

PM7_Back_Donation_Energy_ev -1.06975

PM7_Electrophilicity_ev 2.8804890161252628

OPENEYE_Name 1-[2,4-dihydroxy-3-(methoxymethyl)-5-methyl-phenyl]ethanone

SMILES c1c(c(c(c(c1C)O)COC)O)C(=O)C

Canonical_SMILES COCc1c(O)c(cc(c1O)C)C(=O)C

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

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

AuxInfo 1/0/N:8,9,10,1,11,3,7,2,4,6,5,12,14,13,15/rA:29nCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s2;s3;s7;;s4;d7;s5;s6;s10s11;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;.866,-1.5,0;3.47,2.995,0;1.735,2.0001,0;-.866,-1.5,0;1.7328,-.0038,0;0,3.0104,0;2.6025,2.4976,0;-1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI188928

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188928.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188928.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188928.sdf

Formula	C₁₁H₁₄O₄
MW	210.23
InChIKey	GKRZTNJKOXOWDK-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	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	1.7552
PSA	66.76
MR	56.5065
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.02498
PM7_Total_Energy_ev	-2721.33211
PM7_Electronic_Energy_ev	-16067.68444
PM7_Dipole_Debye	4.49686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.244
PM7_LUMO_Energy_ev	-0.686
PM7_COSMO_Area_square_ang	240.14
PM7_COSMO_Volue_cubic_ang	252.19
PM7_Electron_Affinity_ev	0.686
PM7_Ionization_Energy_ev	9.244
PM7_Energy_Gap_ev	8.558
PM7_Global_Hardness_ev	4.279
PM7_Global_Softness_ev	0.23369946249123627
PM7_Chemical_Potential_ev	-4.965
PM7_Electronigativity_ev	4.965
PM7_Back_Donation_Energy_ev	-1.06975
PM7_Electrophilicity_ev	2.8804890161252628
OPENEYE_Name	1-[2,4-dihydroxy-3-(methoxymethyl)-5-methyl-phenyl]ethanone
SMILES	c1c(c(c(c(c1C)O)COC)O)C(=O)C
Canonical_SMILES	COCc1c(O)c(cc(c1O)C)C(=O)C
InChI	1/C11H14O4/c1-6-4-8(7(2)12)11(14)9(5-15-3)10(6)13/h4,13-14H,5H2,1-3H3
InChI_3D	1S/C11H14O4/c1-6-4-8(7(2)12)11(14)9(5-15-3)10(6)13/h4,13-14H,5H2,1-3H3
AuxInfo	1/0/N:8,9,10,1,11,3,7,2,4,6,5,12,14,13,15/rA:29nCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s2;s3;s7;;s4;d7;s5;s6;s10s11;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;.866,-1.5,0;3.47,2.995,0;1.735,2.0001,0;-.866,-1.5,0;1.7328,-.0038,0;0,3.0104,0;2.6025,2.4976,0;-1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI188928
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188928.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188928.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188928.sdf