CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182859 (97796)

Formula C₁₃H₁₈O₄

MW 238.28

InChIKey GRQAKVFPDMDUIF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 7

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 1.75

logP 2.6516

PSA 66.76

MR 66.5615

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.80726

PM7_Total_Energy_ev -3021.34728

PM7_Electronic_Energy_ev -19770.08184

PM7_Dipole_Debye 4.38335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.315

PM7_LUMO_Energy_ev -0.562

PM7_COSMO_Area_square_ang 271.58

PM7_COSMO_Volue_cubic_ang 292.75

PM7_Electron_Affinity_ev 0.562

PM7_Ionization_Energy_ev 9.315

PM7_Energy_Gap_ev 8.753

PM7_Global_Hardness_ev 4.3765

PM7_Global_Softness_ev 0.22849308808408544

PM7_Chemical_Potential_ev -4.9385

PM7_Electronigativity_ev 4.9385

PM7_Back_Donation_Energy_ev -1.094125

PM7_Electrophilicity_ev 2.786334085456415

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

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

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

InChI 1/C13H18O4/c1-4-6-9(14)12-11(17-3)7-10(15)8(5-2)13(12)16/h7,15-16H,4-6H2,1-3H3

InChI_3D 1S/C13H18O4/c1-4-6-9(14)12-11(17-3)7-10(15)8(5-2)13(12)16/h7,15-16H,4-6H2,1-3H3

AuxInfo 1/0/N:9,8,10,13,11,12,1,3,7,5,4,2,6,14,15,16,17/rA:35nCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s2;;;;s3s8;s7;s9s12;d7;s5;s6;s4s10;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;2.6025,2.4976,0;-4.3286,.4925,0;-1.7313,-1.0038,0;1.735,2.0001,0;-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;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-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;1.4863,2.4339,0;1.9837,1.5664,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-3.2128,.5628,0;-3.7154,1.4273,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI182859

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182859.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182859.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182859.sdf

Formula	C₁₃H₁₈O₄
MW	238.28
InChIKey	GRQAKVFPDMDUIF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	7
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	1.75
logP	2.6516
PSA	66.76
MR	66.5615
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.80726
PM7_Total_Energy_ev	-3021.34728
PM7_Electronic_Energy_ev	-19770.08184
PM7_Dipole_Debye	4.38335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.315
PM7_LUMO_Energy_ev	-0.562
PM7_COSMO_Area_square_ang	271.58
PM7_COSMO_Volue_cubic_ang	292.75
PM7_Electron_Affinity_ev	0.562
PM7_Ionization_Energy_ev	9.315
PM7_Energy_Gap_ev	8.753
PM7_Global_Hardness_ev	4.3765
PM7_Global_Softness_ev	0.22849308808408544
PM7_Chemical_Potential_ev	-4.9385
PM7_Electronigativity_ev	4.9385
PM7_Back_Donation_Energy_ev	-1.094125
PM7_Electrophilicity_ev	2.786334085456415
OPENEYE_Name	1-(3-ethyl-2,4-dihydroxy-6-methoxy-phenyl)butan-1-one
SMILES	c1c(c(c(c(c1O)CC)O)C(=O)CCC)OC
Canonical_SMILES	CCCC(=O)c1c(OC)cc(c(c1O)CC)O
InChI	1/C13H18O4/c1-4-6-9(14)12-11(17-3)7-10(15)8(5-2)13(12)16/h7,15-16H,4-6H2,1-3H3
InChI_3D	1S/C13H18O4/c1-4-6-9(14)12-11(17-3)7-10(15)8(5-2)13(12)16/h7,15-16H,4-6H2,1-3H3
AuxInfo	1/0/N:9,8,10,13,11,12,1,3,7,5,4,2,6,14,15,16,17/rA:35nCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s2;;;;s3s8;s7;s9s12;d7;s5;s6;s4s10;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;2.6025,2.4976,0;-4.3286,.4925,0;-1.7313,-1.0038,0;1.735,2.0001,0;-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;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-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;1.4863,2.4339,0;1.9837,1.5664,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-3.2128,.5628,0;-3.7154,1.4273,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI182859
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182859.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182859.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182859.sdf