CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183207_s0 (98070)

Formula C₁₆H₁₄O₈

MW 334.28

InChIKey YCDTYNVODFTPCZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.48

logP 1.024

PSA 136.68

MR 81.2853

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -271.10554

PM7_Total_Energy_ev -4515.66438

PM7_Electronic_Energy_ev -31326.56089

PM7_Dipole_Debye 4.53748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.241

PM7_LUMO_Energy_ev -1.162

PM7_COSMO_Area_square_ang 320.97

PM7_COSMO_Volue_cubic_ang 359.26

PM7_Electron_Affinity_ev 1.162

PM7_Ionization_Energy_ev 9.241

PM7_Energy_Gap_ev 8.079

PM7_Global_Hardness_ev 4.0395

PM7_Global_Softness_ev 0.24755539051862854

PM7_Chemical_Potential_ev -5.2015

PM7_Electronigativity_ev 5.2015

PM7_Back_Donation_Energy_ev -1.009875

PM7_Electrophilicity_ev 3.3488800903577176

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

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

Canonical_SMILES COc1c(O)cc(cc1O)C[C@@]1(O)Oc2c(C1=O)c(O)cc(c2)O

InChI 1/C16H14O8/c1-23-14-10(19)2-7(3-11(14)20)6-16(22)15(21)13-9(18)4-8(17)5-12(13)24-16/h2-5,17-20,22H,6H2,1H3

InChI_3D 1S/C16H14O8/c1-23-14-10(19)2-7(3-11(14)20)6-16(22)15(21)13-9(18)4-8(17)5-12(13)24-16/h2-5,17-20,22H,6H2,1H3/t16-/m1/s1

AuxInfo 1/0/N:15,1,2,4,3,16,6,10,11,8,9,7,5,12,13,14,21,22,19,20,17,23,24,18/E:(2,3)(10,11)(19,20)/rA:38cCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;;;;d1s2;d3s5;s1;d2;s3d4;s4d5;d8s9;s5;s13;;s6s14;d13;s7s14;s8;s9;s10;s11;s14;s12s15;s1;s2;s3;s4;s15;s15;s15;s16;s16;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;6.801,4.8333,0;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;4.029,-.1668,0;7.009,3.8552,0;4.0854,2.972,0;5.8255,1.0398,0;.868,2.0138,0;-.4327,-.2506,0;6.3119,4.7294,0;7.2901,4.9373,0;6.697,5.3224,0;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;3.925,-.6559,0;

Duplicates ChEBI183207_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183207_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183207_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183207_s0.sdf

Formula	C₁₆H₁₄O₈
MW	334.28
InChIKey	YCDTYNVODFTPCZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.48
logP	1.024
PSA	136.68
MR	81.2853
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-271.10554
PM7_Total_Energy_ev	-4515.66438
PM7_Electronic_Energy_ev	-31326.56089
PM7_Dipole_Debye	4.53748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.241
PM7_LUMO_Energy_ev	-1.162
PM7_COSMO_Area_square_ang	320.97
PM7_COSMO_Volue_cubic_ang	359.26
PM7_Electron_Affinity_ev	1.162
PM7_Ionization_Energy_ev	9.241
PM7_Energy_Gap_ev	8.079
PM7_Global_Hardness_ev	4.0395
PM7_Global_Softness_ev	0.24755539051862854
PM7_Chemical_Potential_ev	-5.2015
PM7_Electronigativity_ev	5.2015
PM7_Back_Donation_Energy_ev	-1.009875
PM7_Electrophilicity_ev	3.3488800903577176
OPENEYE_Name	(2~{R})-2-[(3,5-dihydroxy-4-methoxy-phenyl)methyl]-2,4,6-trihydroxy-benzofuran-3-one
SMILES	c1c(cc(c(c1O)OC)O)CC2(C(=O)c3c(cc(cc3O)O)O2)O
Canonical_SMILES	COc1c(O)cc(cc1O)C[C@@]1(O)Oc2c(C1=O)c(O)cc(c2)O
InChI	1/C16H14O8/c1-23-14-10(19)2-7(3-11(14)20)6-16(22)15(21)13-9(18)4-8(17)5-12(13)24-16/h2-5,17-20,22H,6H2,1H3
InChI_3D	1S/C16H14O8/c1-23-14-10(19)2-7(3-11(14)20)6-16(22)15(21)13-9(18)4-8(17)5-12(13)24-16/h2-5,17-20,22H,6H2,1H3/t16-/m1/s1
AuxInfo	1/0/N:15,1,2,4,3,16,6,10,11,8,9,7,5,12,13,14,21,22,19,20,17,23,24,18/E:(2,3)(10,11)(19,20)/rA:38cCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;;;;d1s2;d3s5;s1;d2;s3d4;s4d5;d8s9;s5;s13;;s6s14;d13;s7s14;s8;s9;s10;s11;s14;s12s15;s1;s2;s3;s4;s15;s15;s15;s16;s16;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;6.801,4.8333,0;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;4.029,-.1668,0;7.009,3.8552,0;4.0854,2.972,0;5.8255,1.0398,0;.868,2.0138,0;-.4327,-.2506,0;6.3119,4.7294,0;7.2901,4.9373,0;6.697,5.3224,0;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;3.925,-.6559,0;
Duplicates	ChEBI183207_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183207_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183207_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183207_s0.sdf