CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1228 (298)

Formula C₁₅H₁₂O₆

MW 288.26

InChIKey PUECEVJMPDNNHT-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 -195.9908

PM7_Total_Energy_ev -3775.46921

PM7_Electronic_Energy_ev -24832.76096

PM7_Dipole_Debye 1.8163

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.745

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 280.88

PM7_COSMO_Volue_cubic_ang 301.65

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 8.745

PM7_Energy_Gap_ev 7.641

PM7_Global_Hardness_ev 3.8205

PM7_Global_Softness_ev 0.261745844784714

PM7_Chemical_Potential_ev -4.9245

PM7_Electronigativity_ev 4.9245

PM7_Back_Donation_Energy_ev -0.955125

PM7_Electrophilicity_ev 3.173760011778563

OPENEYE_Name 1,8-dihydroxy-2,6-dimethoxy-xanthen-9-one

SMILES c1cc(c(c2c1oc3cc(cc(c3c2=O)O)OC)O)OC

Canonical_SMILES COc1cc(O)c2c(c1)oc1c(c2=O)c(O)c(cc1)OC

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

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

AuxInfo 1/0/N:15,14,1,2,4,3,10,11,7,9,8,6,5,12,13,18,19,16,21,20,17/rA:33nCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;;;;;s1d5;d3s6;s2;s3d4;s4d6;s5d9;s5s6;;;d13;s7s8;s11;s12;s9s14;s10s15;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s18;s19;/rC:4.3422,-1.5068,0;5.2158,-1.0053,0;.8679,-1.5033,0;;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.2154,.0028,0;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;2.6012,.5067,0;6.9475,.0016,0;-.8638,-2.507,0;2.5985,1.5067,0;2.6038,-1.5046,0;.8679,1.5079,0;4.3398,1.5094,0;6.0818,.5022,0;-.8653,-1.507,0;4.3417,-2.0068,0;5.6486,-1.2557,0;.8677,-2.0033,0;-.4337,.2487,0;7.1977,.4345,0;6.6972,-.4312,0;7.3803,-.2487,0;-.3638,-2.5062,0;-1.3638,-2.5078,0;-.863,-3.007,0;.4349,1.7579,0;3.9063,1.7587,0;

Duplicates ChEBI1228

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1228.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1228.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1228.sdf

Formula	C₁₅H₁₂O₆
MW	288.26
InChIKey	PUECEVJMPDNNHT-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	-195.9908
PM7_Total_Energy_ev	-3775.46921
PM7_Electronic_Energy_ev	-24832.76096
PM7_Dipole_Debye	1.8163
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.745
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	280.88
PM7_COSMO_Volue_cubic_ang	301.65
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	8.745
PM7_Energy_Gap_ev	7.641
PM7_Global_Hardness_ev	3.8205
PM7_Global_Softness_ev	0.261745844784714
PM7_Chemical_Potential_ev	-4.9245
PM7_Electronigativity_ev	4.9245
PM7_Back_Donation_Energy_ev	-0.955125
PM7_Electrophilicity_ev	3.173760011778563
OPENEYE_Name	1,8-dihydroxy-2,6-dimethoxy-xanthen-9-one
SMILES	c1cc(c(c2c1oc3cc(cc(c3c2=O)O)OC)O)OC
Canonical_SMILES	COc1cc(O)c2c(c1)oc1c(c2=O)c(O)c(cc1)OC
InChI	1/C15H12O6/c1-19-7-5-8(16)12-11(6-7)21-9-3-4-10(20-2)14(17)13(9)15(12)18/h3-6,16-17H,1-2H3
InChI_3D	1S/C15H12O6/c1-19-7-5-8(16)12-11(6-7)21-9-3-4-10(20-2)14(17)13(9)15(12)18/h3-6,16-17H,1-2H3
AuxInfo	1/0/N:15,14,1,2,4,3,10,11,7,9,8,6,5,12,13,18,19,16,21,20,17/rA:33nCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;;;;;s1d5;d3s6;s2;s3d4;s4d6;s5d9;s5s6;;;d13;s7s8;s11;s12;s9s14;s10s15;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s18;s19;/rC:4.3422,-1.5068,0;5.2158,-1.0053,0;.8679,-1.5033,0;;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.2154,.0028,0;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;2.6012,.5067,0;6.9475,.0016,0;-.8638,-2.507,0;2.5985,1.5067,0;2.6038,-1.5046,0;.8679,1.5079,0;4.3398,1.5094,0;6.0818,.5022,0;-.8653,-1.507,0;4.3417,-2.0068,0;5.6486,-1.2557,0;.8677,-2.0033,0;-.4337,.2487,0;7.1977,.4345,0;6.6972,-.4312,0;7.3803,-.2487,0;-.3638,-2.5062,0;-1.3638,-2.5078,0;-.863,-3.007,0;.4349,1.7579,0;3.9063,1.7587,0;
Duplicates	ChEBI1228
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1228.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1228.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1228.sdf