CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194004 (107343)

Formula C₁₁H₁₄O₄

MW 210.23

InChIKey MLJHLBVGRHTZEG-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 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP 1.628

PSA 66.76

MR 56.567

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.23721

PM7_Total_Energy_ev -2721.07993

PM7_Electronic_Energy_ev -15508.08907

PM7_Dipole_Debye 2.8501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.678

PM7_LUMO_Energy_ev -0.005

PM7_COSMO_Area_square_ang 245.98

PM7_COSMO_Volue_cubic_ang 251.91

PM7_Electron_Affinity_ev 0.005

PM7_Ionization_Energy_ev 8.678

PM7_Energy_Gap_ev 8.673

PM7_Global_Hardness_ev 4.3365

PM7_Global_Softness_ev 0.23060071486221606

PM7_Chemical_Potential_ev -4.3415

PM7_Electronigativity_ev 4.3415

PM7_Back_Donation_Energy_ev -1.084125

PM7_Electrophilicity_ev 2.173252882508936

OPENEYE_Name 4-(3,4-dihydroxy-5-methoxy-phenyl)butan-2-one

SMILES c1c(cc(c(c1O)O)OC)CCC(=O)C

Canonical_SMILES COc1cc(CCC(=O)C)cc(c1O)O

InChI 1/C11H14O4/c1-7(12)3-4-8-5-9(13)11(14)10(6-8)15-2/h5-6,13-14H,3-4H2,1-2H3

InChI_3D 1S/C11H14O4/c1-7(12)3-4-8-5-9(13)11(14)10(6-8)15-2/h5-6,13-14H,3-4H2,1-2H3

AuxInfo 1/0/N:8,9,11,10,1,2,7,3,4,5,6,12,13,14,15/rA:29nCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s7;;s3;s7s10;d7;s4;s6;s5s9;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-3,0;.866,-3.5,0;1.7379,3.0001,0;0,-1,0;0,-2,0;-.866,-3.5,0;-1.735,2.0001,0;0,3.0104,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;.616,-3.933,0;1.116,-3.067,0;1.299,-3.75,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.5,-1,0;.5,-1,0;.5,-2,0;-.5,-2,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI194004

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194004.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194004.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194004.sdf

Formula	C₁₁H₁₄O₄
MW	210.23
InChIKey	MLJHLBVGRHTZEG-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	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	1.628
PSA	66.76
MR	56.567
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.23721
PM7_Total_Energy_ev	-2721.07993
PM7_Electronic_Energy_ev	-15508.08907
PM7_Dipole_Debye	2.8501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.678
PM7_LUMO_Energy_ev	-0.005
PM7_COSMO_Area_square_ang	245.98
PM7_COSMO_Volue_cubic_ang	251.91
PM7_Electron_Affinity_ev	0.005
PM7_Ionization_Energy_ev	8.678
PM7_Energy_Gap_ev	8.673
PM7_Global_Hardness_ev	4.3365
PM7_Global_Softness_ev	0.23060071486221606
PM7_Chemical_Potential_ev	-4.3415
PM7_Electronigativity_ev	4.3415
PM7_Back_Donation_Energy_ev	-1.084125
PM7_Electrophilicity_ev	2.173252882508936
OPENEYE_Name	4-(3,4-dihydroxy-5-methoxy-phenyl)butan-2-one
SMILES	c1c(cc(c(c1O)O)OC)CCC(=O)C
Canonical_SMILES	COc1cc(CCC(=O)C)cc(c1O)O
InChI	1/C11H14O4/c1-7(12)3-4-8-5-9(13)11(14)10(6-8)15-2/h5-6,13-14H,3-4H2,1-2H3
InChI_3D	1S/C11H14O4/c1-7(12)3-4-8-5-9(13)11(14)10(6-8)15-2/h5-6,13-14H,3-4H2,1-2H3
AuxInfo	1/0/N:8,9,11,10,1,2,7,3,4,5,6,12,13,14,15/rA:29nCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s7;;s3;s7s10;d7;s4;s6;s5s9;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-3,0;.866,-3.5,0;1.7379,3.0001,0;0,-1,0;0,-2,0;-.866,-3.5,0;-1.735,2.0001,0;0,3.0104,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;.616,-3.933,0;1.116,-3.067,0;1.299,-3.75,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.5,-1,0;.5,-1,0;.5,-2,0;-.5,-2,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI194004
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194004.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194004.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194004.sdf