CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187448_s0 (101869)

Formula C₁₅H₁₂O₈

MW 320.26

InChIKey KZFYMOSMINTUQG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -1.23

logP 0.721

PSA 147.68

MR 76.8163

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.6961

PM7_Total_Energy_ev -4366.16164

PM7_Electronic_Energy_ev -29166.22384

PM7_Dipole_Debye 4.08389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.848

PM7_LUMO_Energy_ev -1.167

PM7_COSMO_Area_square_ang 302.01

PM7_COSMO_Volue_cubic_ang 335.42

PM7_Electron_Affinity_ev 1.167

PM7_Ionization_Energy_ev 8.848

PM7_Energy_Gap_ev 7.681

PM7_Global_Hardness_ev 3.8405

PM7_Global_Softness_ev 0.2603827626611118

PM7_Chemical_Potential_ev -5.0075

PM7_Electronigativity_ev 5.0075

PM7_Back_Donation_Energy_ev -0.960125

PM7_Electrophilicity_ev 3.2645562101288896

OPENEYE_Name (2~{R})-2,4,6-trihydroxy-2-[(3,4,5-trihydroxyphenyl)methyl]benzofuran-3-one

SMILES c1c(cc(c(c1O)O)O)CC2(C(=O)c3c(cc(cc3O)O)O2)O

Canonical_SMILES Oc1cc2O[C@](C(=O)c2c(c1)O)(O)Cc1cc(O)c(c(c1)O)O

InChI 1/C15H12O8/c16-7-3-8(17)12-11(4-7)23-15(22,14(12)21)5-6-1-9(18)13(20)10(19)2-6/h1-4,16-20,22H,5H2

InChI_3D 1S/C15H12O8/c16-7-3-8(17)12-11(4-7)23-15(22,14(12)21)5-6-1-9(18)13(20)10(19)2-6/h1-4,16-20,22H,5H2/t15-/m1/s1

AuxInfo 1/0/N:1,2,4,3,15,6,10,11,8,9,7,5,12,13,14,20,21,18,19,22,16,23,17/E:(1,2)(9,10)(18,19)/rA:35cCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHH/rB:;;;;d1s2;d3s5;s1;d2;s3d4;s4d5;d8s9;s5;s13;s6s14;d13;s7s14;s8;s9;s10;s11;s12;s14;s1;s2;s3;s4;s15;s15;s18;s19;s20;s21;s22;s23;/rC:4.5611,2.8182,0;5.7222,1.529,0;.868,1.5138,0;;1.736,-.0012,0;4.772,1.8407,0;1.736,1.0058,0;5.3081,3.4909,0;6.4691,2.2016,0;0,1.0058,0;.868,-.4978,0;6.2659,3.186,0;2.6938,-.3125,0;3.2858,.5023,0;4.0289,1.1715,0;3.0028,-1.2636,0;2.6938,1.3169,0;5.0972,4.4684,0;7.4193,1.8899,0;-.8675,1.5032,0;.8675,-1.4978,0;7.009,3.8552,0;4.029,-.1668,0;4.0854,2.972,0;5.8255,1.0398,0;.868,2.0138,0;-.4327,-.2506,0;4.3635,.7999,0;3.6943,1.543,0;4.6212,4.6215,0;7.7918,2.2234,0;-1.2998,1.252,0;1.3004,-1.748,0;6.905,4.3443,0;3.925,-.6559,0;

Duplicates ChEBI187448_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187448_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187448_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187448_s0.sdf

Formula	C₁₅H₁₂O₈
MW	320.26
InChIKey	KZFYMOSMINTUQG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-1.23
logP	0.721
PSA	147.68
MR	76.8163
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.6961
PM7_Total_Energy_ev	-4366.16164
PM7_Electronic_Energy_ev	-29166.22384
PM7_Dipole_Debye	4.08389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.848
PM7_LUMO_Energy_ev	-1.167
PM7_COSMO_Area_square_ang	302.01
PM7_COSMO_Volue_cubic_ang	335.42
PM7_Electron_Affinity_ev	1.167
PM7_Ionization_Energy_ev	8.848
PM7_Energy_Gap_ev	7.681
PM7_Global_Hardness_ev	3.8405
PM7_Global_Softness_ev	0.2603827626611118
PM7_Chemical_Potential_ev	-5.0075
PM7_Electronigativity_ev	5.0075
PM7_Back_Donation_Energy_ev	-0.960125
PM7_Electrophilicity_ev	3.2645562101288896
OPENEYE_Name	(2~{R})-2,4,6-trihydroxy-2-[(3,4,5-trihydroxyphenyl)methyl]benzofuran-3-one
SMILES	c1c(cc(c(c1O)O)O)CC2(C(=O)c3c(cc(cc3O)O)O2)O
Canonical_SMILES	Oc1cc2O[C@](C(=O)c2c(c1)O)(O)Cc1cc(O)c(c(c1)O)O
InChI	1/C15H12O8/c16-7-3-8(17)12-11(4-7)23-15(22,14(12)21)5-6-1-9(18)13(20)10(19)2-6/h1-4,16-20,22H,5H2
InChI_3D	1S/C15H12O8/c16-7-3-8(17)12-11(4-7)23-15(22,14(12)21)5-6-1-9(18)13(20)10(19)2-6/h1-4,16-20,22H,5H2/t15-/m1/s1
AuxInfo	1/0/N:1,2,4,3,15,6,10,11,8,9,7,5,12,13,14,20,21,18,19,22,16,23,17/E:(1,2)(9,10)(18,19)/rA:35cCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHH/rB:;;;;d1s2;d3s5;s1;d2;s3d4;s4d5;d8s9;s5;s13;s6s14;d13;s7s14;s8;s9;s10;s11;s12;s14;s1;s2;s3;s4;s15;s15;s18;s19;s20;s21;s22;s23;/rC:4.5611,2.8182,0;5.7222,1.529,0;.868,1.5138,0;;1.736,-.0012,0;4.772,1.8407,0;1.736,1.0058,0;5.3081,3.4909,0;6.4691,2.2016,0;0,1.0058,0;.868,-.4978,0;6.2659,3.186,0;2.6938,-.3125,0;3.2858,.5023,0;4.0289,1.1715,0;3.0028,-1.2636,0;2.6938,1.3169,0;5.0972,4.4684,0;7.4193,1.8899,0;-.8675,1.5032,0;.8675,-1.4978,0;7.009,3.8552,0;4.029,-.1668,0;4.0854,2.972,0;5.8255,1.0398,0;.868,2.0138,0;-.4327,-.2506,0;4.3635,.7999,0;3.6943,1.543,0;4.6212,4.6215,0;7.7918,2.2234,0;-1.2998,1.252,0;1.3004,-1.748,0;6.905,4.3443,0;3.925,-.6559,0;
Duplicates	ChEBI187448_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187448_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187448_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187448_s0.sdf