CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182757 (97737)

Formula C₁₃H₁₆O₅

MW 252.27

InChIKey NGJANBBWZSMYRM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 2.1531

PSA 94.83

MR 67.48

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.7126

PM7_Total_Energy_ev -3290.15785

PM7_Electronic_Energy_ev -21280.5914

PM7_Dipole_Debye 3.04332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.667

PM7_LUMO_Energy_ev -0.932

PM7_COSMO_Area_square_ang 268.61

PM7_COSMO_Volue_cubic_ang 295.67

PM7_Electron_Affinity_ev 0.932

PM7_Ionization_Energy_ev 9.667

PM7_Energy_Gap_ev 8.735

PM7_Global_Hardness_ev 4.3675

PM7_Global_Softness_ev 0.2289639381797367

PM7_Chemical_Potential_ev -5.2995

PM7_Electronigativity_ev 5.2995

PM7_Back_Donation_Energy_ev -1.091875

PM7_Electrophilicity_ev 3.215191785918718

OPENEYE_Name 2,4,6-trihydroxy-3-methyl-5-(3-methylbutanoyl)benzaldehyde

SMILES c1(c(c(c(c(c1O)C)O)C(=O)CC(C)C)O)C=O

Canonical_SMILES O=Cc1c(O)c(C(=O)CC(C)C)c(c(c1O)C)O

InChI 1/C13H16O5/c1-6(2)4-9(15)10-12(17)7(3)11(16)8(5-14)13(10)18/h5-6,16-18H,4H2,1-3H3

InChI_3D 1S/C13H16O5/c1-6(2)4-9(15)10-12(17)7(3)11(16)8(5-14)13(10)18/h5-6,16-18H,4H2,1-3H3

AuxInfo 1/0/N:10,11,9,12,7,13,3,1,8,2,5,6,4,14,15,17,18,16/E:(1,2)/rA:34nCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;s3;;;s8;s10s11s12;d7;d8;s4;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s16;s17;s18;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;2.3856,2.3732,0;-3.9666,1.8596,0;-4.3286,.4925,0;-2.5995,1.4976,0;-3.4641,.995,0;-.866,-1.5,0;-1.7379,3.0001,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;.433,-1.25,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-4.3989,1.6083,0;-3.5344,2.1109,0;-4.2179,2.2919,0;-4.5799,.9248,0;-4.0774,.0602,0;-4.7609,.2412,0;-2.3483,1.0653,0;-2.8508,1.9299,0;-3.2128,.5628,0;-1.7321,-.5038,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI182757

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182757.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182757.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182757.sdf

Formula	C₁₃H₁₆O₅
MW	252.27
InChIKey	NGJANBBWZSMYRM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	2.1531
PSA	94.83
MR	67.48
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.7126
PM7_Total_Energy_ev	-3290.15785
PM7_Electronic_Energy_ev	-21280.5914
PM7_Dipole_Debye	3.04332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.667
PM7_LUMO_Energy_ev	-0.932
PM7_COSMO_Area_square_ang	268.61
PM7_COSMO_Volue_cubic_ang	295.67
PM7_Electron_Affinity_ev	0.932
PM7_Ionization_Energy_ev	9.667
PM7_Energy_Gap_ev	8.735
PM7_Global_Hardness_ev	4.3675
PM7_Global_Softness_ev	0.2289639381797367
PM7_Chemical_Potential_ev	-5.2995
PM7_Electronigativity_ev	5.2995
PM7_Back_Donation_Energy_ev	-1.091875
PM7_Electrophilicity_ev	3.215191785918718
OPENEYE_Name	2,4,6-trihydroxy-3-methyl-5-(3-methylbutanoyl)benzaldehyde
SMILES	c1(c(c(c(c(c1O)C)O)C(=O)CC(C)C)O)C=O
Canonical_SMILES	O=Cc1c(O)c(C(=O)CC(C)C)c(c(c1O)C)O
InChI	1/C13H16O5/c1-6(2)4-9(15)10-12(17)7(3)11(16)8(5-14)13(10)18/h5-6,16-18H,4H2,1-3H3
InChI_3D	1S/C13H16O5/c1-6(2)4-9(15)10-12(17)7(3)11(16)8(5-14)13(10)18/h5-6,16-18H,4H2,1-3H3
AuxInfo	1/0/N:10,11,9,12,7,13,3,1,8,2,5,6,4,14,15,17,18,16/E:(1,2)/rA:34nCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;s3;;;s8;s10s11s12;d7;d8;s4;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s16;s17;s18;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;2.3856,2.3732,0;-3.9666,1.8596,0;-4.3286,.4925,0;-2.5995,1.4976,0;-3.4641,.995,0;-.866,-1.5,0;-1.7379,3.0001,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;.433,-1.25,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-4.3989,1.6083,0;-3.5344,2.1109,0;-4.2179,2.2919,0;-4.5799,.9248,0;-4.0774,.0602,0;-4.7609,.2412,0;-2.3483,1.0653,0;-2.8508,1.9299,0;-3.2128,.5628,0;-1.7321,-.5038,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI182757
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182757.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182757.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182757.sdf