CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181507_s0 (97034)

Formula C₁₅H₁₂O₆

MW 288.26

InChIKey LOFYFDPXORJJEE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.1

logP 1.3098

PSA 107.22

MR 72.7703

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.20398

PM7_Total_Energy_ev -3775.74638

PM7_Electronic_Energy_ev -24634.45422

PM7_Dipole_Debye 1.2831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.161

PM7_LUMO_Energy_ev -1.047

PM7_COSMO_Area_square_ang 284.66

PM7_COSMO_Volue_cubic_ang 316.14

PM7_Electron_Affinity_ev 1.047

PM7_Ionization_Energy_ev 9.161

PM7_Energy_Gap_ev 8.114

PM7_Global_Hardness_ev 4.057

PM7_Global_Softness_ev 0.24648755237860487

PM7_Chemical_Potential_ev -5.104

PM7_Electronigativity_ev 5.104

PM7_Back_Donation_Energy_ev -1.01425

PM7_Electrophilicity_ev 3.210600936652699

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

SMILES c1cc(ccc1CC2(C(=O)c3c(cc(cc3O)O)O2)O)O

Canonical_SMILES Oc1ccc(cc1)C[C@@]1(O)Oc2c(C1=O)c(O)cc(c2)O

InChI 1/C15H12O6/c16-9-3-1-8(2-4-9)7-15(20)14(19)13-11(18)5-10(17)6-12(13)21-15/h1-6,16-18,20H,7H2

InChI_3D 1S/C15H12O6/c16-9-3-1-8(2-4-9)7-15(20)14(19)13-11(18)5-10(17)6-12(13)21-15/h1-6,16-18,20H,7H2/t15-/m1/s1

AuxInfo 1/0/N:1,2,3,4,6,5,15,8,10,11,12,9,7,13,14,18,19,20,16,21,17/E:(1,2)(3,4)/rA:33cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;s7;s13;s8s14;d13;s9s14;s10;s11;s12;s14;s1;s2;s3;s4;s5;s6;s15;s15;s18;s19;s20;s21;/rC:4.5611,2.8182,0;5.7222,1.529,0;5.3081,3.4909,0;6.4691,2.2016,0;.868,1.5138,0;;1.736,-.0012,0;4.772,1.8407,0;1.736,1.0058,0;6.2659,3.186,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;3.2858,.5023,0;4.0289,1.1715,0;3.0028,-1.2636,0;2.6938,1.3169,0;7.009,3.8552,0;-.8675,1.5032,0;.8675,-1.4978,0;4.029,-.1668,0;4.0854,2.972,0;5.8255,1.0398,0;5.2027,3.9797,0;6.9442,2.0458,0;.868,2.0138,0;-.4327,-.2506,0;4.3635,.7999,0;3.6943,1.543,0;6.905,4.3443,0;-1.2998,1.252,0;1.3004,-1.748,0;3.925,-.6559,0;

Duplicates ChEBI181507_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181507_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181507_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181507_s0.sdf

Formula	C₁₅H₁₂O₆
MW	288.26
InChIKey	LOFYFDPXORJJEE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.1
logP	1.3098
PSA	107.22
MR	72.7703
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.20398
PM7_Total_Energy_ev	-3775.74638
PM7_Electronic_Energy_ev	-24634.45422
PM7_Dipole_Debye	1.2831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.161
PM7_LUMO_Energy_ev	-1.047
PM7_COSMO_Area_square_ang	284.66
PM7_COSMO_Volue_cubic_ang	316.14
PM7_Electron_Affinity_ev	1.047
PM7_Ionization_Energy_ev	9.161
PM7_Energy_Gap_ev	8.114
PM7_Global_Hardness_ev	4.057
PM7_Global_Softness_ev	0.24648755237860487
PM7_Chemical_Potential_ev	-5.104
PM7_Electronigativity_ev	5.104
PM7_Back_Donation_Energy_ev	-1.01425
PM7_Electrophilicity_ev	3.210600936652699
OPENEYE_Name	(2~{R})-2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]benzofuran-3-one
SMILES	c1cc(ccc1CC2(C(=O)c3c(cc(cc3O)O)O2)O)O
Canonical_SMILES	Oc1ccc(cc1)C[C@@]1(O)Oc2c(C1=O)c(O)cc(c2)O
InChI	1/C15H12O6/c16-9-3-1-8(2-4-9)7-15(20)14(19)13-11(18)5-10(17)6-12(13)21-15/h1-6,16-18,20H,7H2
InChI_3D	1S/C15H12O6/c16-9-3-1-8(2-4-9)7-15(20)14(19)13-11(18)5-10(17)6-12(13)21-15/h1-6,16-18,20H,7H2/t15-/m1/s1
AuxInfo	1/0/N:1,2,3,4,6,5,15,8,10,11,12,9,7,13,14,18,19,20,16,21,17/E:(1,2)(3,4)/rA:33cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;s7;s13;s8s14;d13;s9s14;s10;s11;s12;s14;s1;s2;s3;s4;s5;s6;s15;s15;s18;s19;s20;s21;/rC:4.5611,2.8182,0;5.7222,1.529,0;5.3081,3.4909,0;6.4691,2.2016,0;.868,1.5138,0;;1.736,-.0012,0;4.772,1.8407,0;1.736,1.0058,0;6.2659,3.186,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;3.2858,.5023,0;4.0289,1.1715,0;3.0028,-1.2636,0;2.6938,1.3169,0;7.009,3.8552,0;-.8675,1.5032,0;.8675,-1.4978,0;4.029,-.1668,0;4.0854,2.972,0;5.8255,1.0398,0;5.2027,3.9797,0;6.9442,2.0458,0;.868,2.0138,0;-.4327,-.2506,0;4.3635,.7999,0;3.6943,1.543,0;6.905,4.3443,0;-1.2998,1.252,0;1.3004,-1.748,0;3.925,-.6559,0;
Duplicates	ChEBI181507_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181507_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181507_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181507_s0.sdf