CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2213 (498)

Formula C₁₆H₁₄O₈

MW 334.28

InChIKey FDRYLJGFQYHFHZ-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 7

Unbranched_Chain 2

Chiral_Centers 2

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 -0.51

logP 1.1949

PSA 136.68

MR 81.2473

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.6921

PM7_Total_Energy_ev -4515.47754

PM7_Electronic_Energy_ev -31358.84161

PM7_Dipole_Debye 2.65533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.099

PM7_LUMO_Energy_ev -1.051

PM7_COSMO_Area_square_ang 317.59

PM7_COSMO_Volue_cubic_ang 351.57

PM7_Electron_Affinity_ev 1.051

PM7_Ionization_Energy_ev 9.099

PM7_Energy_Gap_ev 8.048

PM7_Global_Hardness_ev 4.024

PM7_Global_Softness_ev 0.2485089463220676

PM7_Chemical_Potential_ev -5.075

PM7_Electronigativity_ev 5.075

PM7_Back_Donation_Energy_ev -1.006

PM7_Electrophilicity_ev 3.2002516153081513

OPENEYE_Name (2~{R},3~{R})-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-chroman-4-one

SMILES c1cc(c(cc1C2C(C(=O)c3c(cc(c(c3O)OC)O)O2)O)O)O

Canonical_SMILES COc1c(O)cc2c(c1O)C(=O)[C@@H]([C@H](O2)c1ccc(c(c1)O)O)O

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

InChI_3D 1S/C16H14O8/c1-23-16-9(19)5-10-11(13(16)21)12(20)14(22)15(24-10)6-2-3-7(17)8(18)4-6/h2-5,14-15,17-19,21-22H,1H3/t14-,15+/m0/s1

AuxInfo 1/0/N:16,1,2,3,4,6,8,9,10,7,5,13,11,15,14,12,19,20,21,17,22,23,24,18/rA:38cCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;s5;s6;s13s14;;d13;s7s14;s8;s9;s10;s11;s15;s12s16;s1;s2;s3;s4;s14;s15;s16;s16;s16;s19;s20;s21;s22;s23;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;-.8639,-1.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.8533,4.7648,0;6.1476,3.23,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2002,.2965,0;-.8653,-.5013,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;3.9696,.9156,0;3.6456,-.474,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;4.5313,5.1473,0;6.3192,3.6996,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.5207,-.0873,0;

Duplicates ChEBI2213

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2213.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2213.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2213.sdf

Formula	C₁₆H₁₄O₈
MW	334.28
InChIKey	FDRYLJGFQYHFHZ-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	7
Unbranched_Chain	2
Chiral_Centers	2
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	-0.51
logP	1.1949
PSA	136.68
MR	81.2473
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.6921
PM7_Total_Energy_ev	-4515.47754
PM7_Electronic_Energy_ev	-31358.84161
PM7_Dipole_Debye	2.65533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.099
PM7_LUMO_Energy_ev	-1.051
PM7_COSMO_Area_square_ang	317.59
PM7_COSMO_Volue_cubic_ang	351.57
PM7_Electron_Affinity_ev	1.051
PM7_Ionization_Energy_ev	9.099
PM7_Energy_Gap_ev	8.048
PM7_Global_Hardness_ev	4.024
PM7_Global_Softness_ev	0.2485089463220676
PM7_Chemical_Potential_ev	-5.075
PM7_Electronigativity_ev	5.075
PM7_Back_Donation_Energy_ev	-1.006
PM7_Electrophilicity_ev	3.2002516153081513
OPENEYE_Name	(2~{R},3~{R})-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-chroman-4-one
SMILES	c1cc(c(cc1C2C(C(=O)c3c(cc(c(c3O)OC)O)O2)O)O)O
Canonical_SMILES	COc1c(O)cc2c(c1O)C(=O)[C@@H]([C@H](O2)c1ccc(c(c1)O)O)O
InChI	1/C16H14O8/c1-23-16-9(19)5-10-11(13(16)21)12(20)14(22)15(24-10)6-2-3-7(17)8(18)4-6/h2-5,14-15,17-19,21-22H,1H3
InChI_3D	1S/C16H14O8/c1-23-16-9(19)5-10-11(13(16)21)12(20)14(22)15(24-10)6-2-3-7(17)8(18)4-6/h2-5,14-15,17-19,21-22H,1H3/t14-,15+/m0/s1
AuxInfo	1/0/N:16,1,2,3,4,6,8,9,10,7,5,13,11,15,14,12,19,20,21,17,22,23,24,18/rA:38cCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;s5;s6;s13s14;;d13;s7s14;s8;s9;s10;s11;s15;s12s16;s1;s2;s3;s4;s14;s15;s16;s16;s16;s19;s20;s21;s22;s23;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;-.8639,-1.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.8533,4.7648,0;6.1476,3.23,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2002,.2965,0;-.8653,-.5013,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;3.9696,.9156,0;3.6456,-.474,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;4.5313,5.1473,0;6.3192,3.6996,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.5207,-.0873,0;
Duplicates	ChEBI2213
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2213.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2213.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2213.sdf