CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182837_s0 (97784)

Formula C₁₁H₁₄O₆

MW 242.23

InChIKey HKZCFYIVMLZKKX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.02

logP -0.7975

PSA 96.22

MR 55.7084

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.64379

PM7_Total_Energy_ev -3310.89101

PM7_Electronic_Energy_ev -20611.34925

PM7_Dipole_Debye 5.92281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.166

PM7_LUMO_Energy_ev -0.856

PM7_COSMO_Area_square_ang 255.21

PM7_COSMO_Volue_cubic_ang 273.37

PM7_Electron_Affinity_ev 0.856

PM7_Ionization_Energy_ev 10.166

PM7_Energy_Gap_ev 9.31

PM7_Global_Hardness_ev 4.655

PM7_Global_Softness_ev 0.21482277121374865

PM7_Chemical_Potential_ev -5.511

PM7_Electronigativity_ev 5.511

PM7_Back_Donation_Energy_ev -1.16375

PM7_Electrophilicity_ev 3.2622041890440387

OPENEYE_Name (2~{R},3~{S},4~{R},7~{R})-3,4,7-trihydroxy-7-methyl-2-[(~{E})-prop-1-enyl]-3,4-dihydro-2~{H}-furo[3,4-b]pyran-5-one

SMILES C12=C(C(OC1=O)(C)O)OC(C(C2O)O)C=CC

Canonical_SMILES C/C=C/[C@H]1OC2=C([C@H]([C@@H]1O)O)C(=O)O[C@@]2(C)O

InChI 1/C11H14O6/c1-3-4-5-7(12)8(13)6-9(16-5)11(2,15)17-10(6)14/h3-5,7-8,12-13,15H,1-2H3

InChI_3D 1S/C11H14O6/c1-3-4-5-7(12)8(13)6-9(16-5)11(2,15)17-10(6)14/h3-5,7-8,12-13,15H,1-2H3/b4-3+/t5-,7-,8-,11-/m1/s1

AuxInfo 1/0/N:10,11,5,4,7,1,8,6,2,3,9,16,15,12,17,13,14/rA:31cCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;w4;s1;s4;s6s7;s2;s5;s9;d3;s2s7;s3s9;s6;s8;s9;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s15;s16;s17;/rC:1.736,1.0058,0;1.736,-.0013,0;2.6938,1.3168,0;-.3403,-.9403,0;-1.3247,-1.1158,0;.868,1.5137,0;;0,1.0058,0;2.6938,-.3126,0;-1.665,-2.0561,0;3.5598,-.8126,0;3.0029,2.2678,0;.868,-.4979,0;3.2858,.5022,0;-.2595,2.8521,0;-1.7228,.6986,0;2.287,-1.2261,0;-.0182,-1.3228,0;-1.6469,-.7334,0;1.1901,1.8961,0;-.4925,.0864,0;-.1728,1.475,0;-1.1948,-2.2263,0;-2.1352,-1.886,0;-1.8351,-2.5263,0;3.8098,-.3796,0;3.9928,-1.0626,0;3.3098,-1.2456,0;-.0894,3.3223,0;-2.045,1.081,0;1.7897,-1.2784,0;

Duplicates ChEBI182837_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182837_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182837_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182837_s0.sdf

Formula	C₁₁H₁₄O₆
MW	242.23
InChIKey	HKZCFYIVMLZKKX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.02
logP	-0.7975
PSA	96.22
MR	55.7084
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.64379
PM7_Total_Energy_ev	-3310.89101
PM7_Electronic_Energy_ev	-20611.34925
PM7_Dipole_Debye	5.92281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.166
PM7_LUMO_Energy_ev	-0.856
PM7_COSMO_Area_square_ang	255.21
PM7_COSMO_Volue_cubic_ang	273.37
PM7_Electron_Affinity_ev	0.856
PM7_Ionization_Energy_ev	10.166
PM7_Energy_Gap_ev	9.31
PM7_Global_Hardness_ev	4.655
PM7_Global_Softness_ev	0.21482277121374865
PM7_Chemical_Potential_ev	-5.511
PM7_Electronigativity_ev	5.511
PM7_Back_Donation_Energy_ev	-1.16375
PM7_Electrophilicity_ev	3.2622041890440387
OPENEYE_Name	(2~{R},3~{S},4~{R},7~{R})-3,4,7-trihydroxy-7-methyl-2-[(~{E})-prop-1-enyl]-3,4-dihydro-2~{H}-furo[3,4-b]pyran-5-one
SMILES	C12=C(C(OC1=O)(C)O)OC(C(C2O)O)C=CC
Canonical_SMILES	C/C=C/[C@H]1OC2=C([C@H]([C@@H]1O)O)C(=O)O[C@@]2(C)O
InChI	1/C11H14O6/c1-3-4-5-7(12)8(13)6-9(16-5)11(2,15)17-10(6)14/h3-5,7-8,12-13,15H,1-2H3
InChI_3D	1S/C11H14O6/c1-3-4-5-7(12)8(13)6-9(16-5)11(2,15)17-10(6)14/h3-5,7-8,12-13,15H,1-2H3/b4-3+/t5-,7-,8-,11-/m1/s1
AuxInfo	1/0/N:10,11,5,4,7,1,8,6,2,3,9,16,15,12,17,13,14/rA:31cCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;w4;s1;s4;s6s7;s2;s5;s9;d3;s2s7;s3s9;s6;s8;s9;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s15;s16;s17;/rC:1.736,1.0058,0;1.736,-.0013,0;2.6938,1.3168,0;-.3403,-.9403,0;-1.3247,-1.1158,0;.868,1.5137,0;;0,1.0058,0;2.6938,-.3126,0;-1.665,-2.0561,0;3.5598,-.8126,0;3.0029,2.2678,0;.868,-.4979,0;3.2858,.5022,0;-.2595,2.8521,0;-1.7228,.6986,0;2.287,-1.2261,0;-.0182,-1.3228,0;-1.6469,-.7334,0;1.1901,1.8961,0;-.4925,.0864,0;-.1728,1.475,0;-1.1948,-2.2263,0;-2.1352,-1.886,0;-1.8351,-2.5263,0;3.8098,-.3796,0;3.9928,-1.0626,0;3.3098,-1.2456,0;-.0894,3.3223,0;-2.045,1.081,0;1.7897,-1.2784,0;
Duplicates	ChEBI182837_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182837_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182837_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182837_s0.sdf