CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2884 (884)

Formula C₁₂H₁₆O₄

MW 224.26

InChIKey GJRJTYFSORWKBE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 3

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 1.39

logP 2.3976

PSA 66.76

MR 61.7545

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.22655

PM7_Total_Energy_ev -2871.43005

PM7_Electronic_Energy_ev -17758.52103

PM7_Dipole_Debye 4.00864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.195

PM7_LUMO_Energy_ev -0.626

PM7_COSMO_Area_square_ang 254.91

PM7_COSMO_Volue_cubic_ang 270.81

PM7_Electron_Affinity_ev 0.626

PM7_Ionization_Energy_ev 9.195

PM7_Energy_Gap_ev 8.569

PM7_Global_Hardness_ev 4.2845

PM7_Global_Softness_ev 0.2333994631812347

PM7_Chemical_Potential_ev -4.9105

PM7_Electronigativity_ev 4.9105

PM7_Back_Donation_Energy_ev -1.071125

PM7_Electrophilicity_ev 2.8139818240168046

OPENEYE_Name 1-(2,6-dihydroxy-4-methoxy-3-methyl-phenyl)butan-1-one

SMILES c1c(c(c(c(c1OC)C)O)C(=O)CCC)O

Canonical_SMILES CCCC(=O)c1c(O)cc(c(c1O)C)OC

InChI 1/C12H16O4/c1-4-5-8(13)11-9(14)6-10(16-3)7(2)12(11)15/h6,14-15H,4-5H2,1-3H3

InChI_3D 1S/C12H16O4/c1-4-5-8(13)11-9(14)6-10(16-3)7(2)12(11)15/h6,14-15H,4-5H2,1-3H3

AuxInfo 1/0/N:9,8,10,12,11,1,3,7,4,5,2,6,13,14,15,16/rA:32nCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s2;s3;;;s7;s9s11;d7;s4;s6;s5s10;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;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;2.3856,2.3732,0;-4.3286,.4925,0;1.7313,-1.0038,0;-2.5995,1.4976,0;-3.4641,.995,0;-1.7379,3.0001,0;-1.7328,-.0038,0;0,3.0104,0;1.7328,-.0038,0;0,-.5,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-4.5799,.9248,0;-4.0774,.0602,0;-4.7609,.2412,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-3.2128,.5628,0;-3.7154,1.4273,0;-1.7321,-.5038,0;-.433,3.2604,0;

Duplicates ChEBI2884

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2884.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2884.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2884.sdf

Formula	C₁₂H₁₆O₄
MW	224.26
InChIKey	GJRJTYFSORWKBE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	3
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	1.39
logP	2.3976
PSA	66.76
MR	61.7545
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.22655
PM7_Total_Energy_ev	-2871.43005
PM7_Electronic_Energy_ev	-17758.52103
PM7_Dipole_Debye	4.00864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.195
PM7_LUMO_Energy_ev	-0.626
PM7_COSMO_Area_square_ang	254.91
PM7_COSMO_Volue_cubic_ang	270.81
PM7_Electron_Affinity_ev	0.626
PM7_Ionization_Energy_ev	9.195
PM7_Energy_Gap_ev	8.569
PM7_Global_Hardness_ev	4.2845
PM7_Global_Softness_ev	0.2333994631812347
PM7_Chemical_Potential_ev	-4.9105
PM7_Electronigativity_ev	4.9105
PM7_Back_Donation_Energy_ev	-1.071125
PM7_Electrophilicity_ev	2.8139818240168046
OPENEYE_Name	1-(2,6-dihydroxy-4-methoxy-3-methyl-phenyl)butan-1-one
SMILES	c1c(c(c(c(c1OC)C)O)C(=O)CCC)O
Canonical_SMILES	CCCC(=O)c1c(O)cc(c(c1O)C)OC
InChI	1/C12H16O4/c1-4-5-8(13)11-9(14)6-10(16-3)7(2)12(11)15/h6,14-15H,4-5H2,1-3H3
InChI_3D	1S/C12H16O4/c1-4-5-8(13)11-9(14)6-10(16-3)7(2)12(11)15/h6,14-15H,4-5H2,1-3H3
AuxInfo	1/0/N:9,8,10,12,11,1,3,7,4,5,2,6,13,14,15,16/rA:32nCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s2;s3;;;s7;s9s11;d7;s4;s6;s5s10;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;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;2.3856,2.3732,0;-4.3286,.4925,0;1.7313,-1.0038,0;-2.5995,1.4976,0;-3.4641,.995,0;-1.7379,3.0001,0;-1.7328,-.0038,0;0,3.0104,0;1.7328,-.0038,0;0,-.5,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-4.5799,.9248,0;-4.0774,.0602,0;-4.7609,.2412,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-3.2128,.5628,0;-3.7154,1.4273,0;-1.7321,-.5038,0;-.433,3.2604,0;
Duplicates	ChEBI2884
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2884.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2884.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2884.sdf