CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182590 (97636)

Formula C₁₃H₁₈O₅

MW 254.28

InChIKey PTBQWWHUOMDVFS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.35

logP 1.624

PSA 86.99

MR 67.7233

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.76005

PM7_Total_Energy_ev -3316.39647

PM7_Electronic_Energy_ev -21824.79456

PM7_Dipole_Debye 3.19231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.291

PM7_LUMO_Energy_ev -0.52

PM7_COSMO_Area_square_ang 281.08

PM7_COSMO_Volue_cubic_ang 306.01

PM7_Electron_Affinity_ev 0.52

PM7_Ionization_Energy_ev 9.291

PM7_Energy_Gap_ev 8.771

PM7_Global_Hardness_ev 4.3855

PM7_Global_Softness_ev 0.22802417056207958

PM7_Chemical_Potential_ev -4.9055

PM7_Electronigativity_ev 4.9055

PM7_Back_Donation_Energy_ev -1.096375

PM7_Electrophilicity_ev 2.743578867859993

OPENEYE_Name 1-[2,4-dihydroxy-3-(2-hydroxyethyl)-6-methoxy-phenyl]butan-1-one

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

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

InChI 1/C13H18O5/c1-3-4-9(15)12-11(18-2)7-10(16)8(5-6-14)13(12)17/h7,14,16-17H,3-6H2,1-2H3

InChI_3D 1S/C13H18O5/c1-3-4-9(15)12-11(18-2)7-10(16)8(5-6-14)13(12)17/h7,14,16-17H,3-6H2,1-2H3

AuxInfo 1/0/N:8,9,12,11,10,13,1,3,7,5,4,2,6,17,14,15,16,18/rA:36nCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s2;;;s3;s7;s8s11;s10;d7;s5;s6;s13;s4s9;s1;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-4.3286,.4925,0;-1.7313,-1.0038,0;1.735,2.0001,0;-2.5995,1.4976,0;-3.4641,.995,0;2.6025,2.4976,0;-1.7379,3.0001,0;1.7328,-.0038,0;0,3.0104,0;3.47,2.995,0;-1.7328,-.0038,0;0,-.5,0;-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;2.3538,2.9313,0;2.8512,2.0638,0;2.1662,.2456,0;-.433,3.2604,0;3.4715,3.495,0;

Duplicates ChEBI182590

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182590.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182590.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182590.sdf

Formula	C₁₃H₁₈O₅
MW	254.28
InChIKey	PTBQWWHUOMDVFS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.35
logP	1.624
PSA	86.99
MR	67.7233
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.76005
PM7_Total_Energy_ev	-3316.39647
PM7_Electronic_Energy_ev	-21824.79456
PM7_Dipole_Debye	3.19231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.291
PM7_LUMO_Energy_ev	-0.52
PM7_COSMO_Area_square_ang	281.08
PM7_COSMO_Volue_cubic_ang	306.01
PM7_Electron_Affinity_ev	0.52
PM7_Ionization_Energy_ev	9.291
PM7_Energy_Gap_ev	8.771
PM7_Global_Hardness_ev	4.3855
PM7_Global_Softness_ev	0.22802417056207958
PM7_Chemical_Potential_ev	-4.9055
PM7_Electronigativity_ev	4.9055
PM7_Back_Donation_Energy_ev	-1.096375
PM7_Electrophilicity_ev	2.743578867859993
OPENEYE_Name	1-[2,4-dihydroxy-3-(2-hydroxyethyl)-6-methoxy-phenyl]butan-1-one
SMILES	c1c(c(c(c(c1O)CCO)O)C(=O)CCC)OC
Canonical_SMILES	CCCC(=O)c1c(OC)cc(c(c1O)CCO)O
InChI	1/C13H18O5/c1-3-4-9(15)12-11(18-2)7-10(16)8(5-6-14)13(12)17/h7,14,16-17H,3-6H2,1-2H3
InChI_3D	1S/C13H18O5/c1-3-4-9(15)12-11(18-2)7-10(16)8(5-6-14)13(12)17/h7,14,16-17H,3-6H2,1-2H3
AuxInfo	1/0/N:8,9,12,11,10,13,1,3,7,5,4,2,6,17,14,15,16,18/rA:36nCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s2;;;s3;s7;s8s11;s10;d7;s5;s6;s13;s4s9;s1;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-4.3286,.4925,0;-1.7313,-1.0038,0;1.735,2.0001,0;-2.5995,1.4976,0;-3.4641,.995,0;2.6025,2.4976,0;-1.7379,3.0001,0;1.7328,-.0038,0;0,3.0104,0;3.47,2.995,0;-1.7328,-.0038,0;0,-.5,0;-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;2.3538,2.9313,0;2.8512,2.0638,0;2.1662,.2456,0;-.433,3.2604,0;3.4715,3.495,0;
Duplicates	ChEBI182590
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182590.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182590.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182590.sdf