CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1406 (331)

Formula C₁₅H₁₂O₆

MW 288.26

InChIKey VKZMZDFCRUHZNI-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 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 2.3746

PSA 89.13

MR 77.02

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.61071

PM7_Total_Energy_ev -3775.17045

PM7_Electronic_Energy_ev -24847.69429

PM7_Dipole_Debye 5.59907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.991

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 283.6

PM7_COSMO_Volue_cubic_ang 306.52

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 8.991

PM7_Energy_Gap_ev 8.078

PM7_Global_Hardness_ev 4.039

PM7_Global_Softness_ev 0.24758603614756128

PM7_Chemical_Potential_ev -4.952

PM7_Electronigativity_ev 4.952

PM7_Back_Donation_Energy_ev -1.00975

PM7_Electrophilicity_ev 3.0356900222827434

OPENEYE_Name 1,6-dihydroxy-3,5-dimethoxy-xanthen-9-one

SMILES c1cc(c(c2c1c(=O)c3c(o2)cc(cc3O)OC)OC)O

Canonical_SMILES COc1cc(O)c2c(c1)oc1c(c2=O)ccc(c1OC)O

InChI 1/C15H12O6/c1-19-7-5-10(17)12-11(6-7)21-14-8(13(12)18)3-4-9(16)15(14)20-2/h3-6,16-17H,1-2H3

InChI_3D 1S/C15H12O6/c1-19-7-5-10(17)12-11(6-7)21-14-8(13(12)18)3-4-9(16)15(14)20-2/h3-6,16-17H,1-2H3

AuxInfo 1/0/N:14,15,1,2,4,3,10,5,9,11,7,6,13,8,12,18,19,16,20,21,17/rA:33nCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;;;s1;;d3s6;d5;s2;s3d4;s4d6;s8d9;s5s6;;;d13;s7s8;s9;s11;s10s14;s12s15;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s18;s19;/rC:.8679,.5079,0;;4.3422,-1.5068,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;3.4738,-1.0059,0;1.7371,-1.0057,0;0,-1.0057,0;5.2158,-1.0053,0;4.3415,.5094,0;.8679,-1.5033,0;2.6012,.5067,0;6.0803,-2.5062,0;1.7334,-3.0036,0;2.5985,1.5067,0;2.6038,-1.5046,0;-.8653,-1.507,0;4.3398,1.5094,0;6.0813,-1.5062,0;.8676,-2.5033,0;.8679,1.0079,0;-.4337,.2487,0;4.3417,-2.0068,0;5.6486,.2525,0;5.5803,-2.5057,0;6.5803,-2.5067,0;6.0798,-3.0062,0;1.9836,-2.5706,0;2.1664,-3.2537,0;1.4833,-3.4365,0;-.8645,-2.007,0;3.9063,1.7586,0;

Duplicates ChEBI1406

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1406.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1406.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1406.sdf

Formula	C₁₅H₁₂O₆
MW	288.26
InChIKey	VKZMZDFCRUHZNI-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	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	2.3746
PSA	89.13
MR	77.02
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.61071
PM7_Total_Energy_ev	-3775.17045
PM7_Electronic_Energy_ev	-24847.69429
PM7_Dipole_Debye	5.59907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.991
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	283.6
PM7_COSMO_Volue_cubic_ang	306.52
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	8.991
PM7_Energy_Gap_ev	8.078
PM7_Global_Hardness_ev	4.039
PM7_Global_Softness_ev	0.24758603614756128
PM7_Chemical_Potential_ev	-4.952
PM7_Electronigativity_ev	4.952
PM7_Back_Donation_Energy_ev	-1.00975
PM7_Electrophilicity_ev	3.0356900222827434
OPENEYE_Name	1,6-dihydroxy-3,5-dimethoxy-xanthen-9-one
SMILES	c1cc(c(c2c1c(=O)c3c(o2)cc(cc3O)OC)OC)O
Canonical_SMILES	COc1cc(O)c2c(c1)oc1c(c2=O)ccc(c1OC)O
InChI	1/C15H12O6/c1-19-7-5-10(17)12-11(6-7)21-14-8(13(12)18)3-4-9(16)15(14)20-2/h3-6,16-17H,1-2H3
InChI_3D	1S/C15H12O6/c1-19-7-5-10(17)12-11(6-7)21-14-8(13(12)18)3-4-9(16)15(14)20-2/h3-6,16-17H,1-2H3
AuxInfo	1/0/N:14,15,1,2,4,3,10,5,9,11,7,6,13,8,12,18,19,16,20,21,17/rA:33nCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;;;s1;;d3s6;d5;s2;s3d4;s4d6;s8d9;s5s6;;;d13;s7s8;s9;s11;s10s14;s12s15;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s18;s19;/rC:.8679,.5079,0;;4.3422,-1.5068,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;3.4738,-1.0059,0;1.7371,-1.0057,0;0,-1.0057,0;5.2158,-1.0053,0;4.3415,.5094,0;.8679,-1.5033,0;2.6012,.5067,0;6.0803,-2.5062,0;1.7334,-3.0036,0;2.5985,1.5067,0;2.6038,-1.5046,0;-.8653,-1.507,0;4.3398,1.5094,0;6.0813,-1.5062,0;.8676,-2.5033,0;.8679,1.0079,0;-.4337,.2487,0;4.3417,-2.0068,0;5.6486,.2525,0;5.5803,-2.5057,0;6.5803,-2.5067,0;6.0798,-3.0062,0;1.9836,-2.5706,0;2.1664,-3.2537,0;1.4833,-3.4365,0;-.8645,-2.007,0;3.9063,1.7586,0;
Duplicates	ChEBI1406
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1406.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1406.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1406.sdf