CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9368 (4252)

Formula C₁₅H₁₂O₆

MW 288.26

InChIKey GNSHHHWDGOHNPC-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 0.9

logP 2.3746

PSA 89.13

MR 77.02

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.48029

PM7_Total_Energy_ev -3775.44452

PM7_Electronic_Energy_ev -25125.11959

PM7_Dipole_Debye 5.00126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.231

PM7_LUMO_Energy_ev -1.126

PM7_COSMO_Area_square_ang 280.42

PM7_COSMO_Volue_cubic_ang 303.82

PM7_Electron_Affinity_ev 1.126

PM7_Ionization_Energy_ev 9.231

PM7_Energy_Gap_ev 8.105

PM7_Global_Hardness_ev 4.0525

PM7_Global_Softness_ev 0.24676125848241826

PM7_Chemical_Potential_ev -5.1785

PM7_Electronigativity_ev 5.1785

PM7_Back_Donation_Energy_ev -1.013125

PM7_Electrophilicity_ev 3.3086813386798273

OPENEYE_Name 1,8-dihydroxy-3,5-dimethoxy-xanthen-9-one

SMILES c1cc(c2c(c1O)c(=O)c3c(o2)cc(cc3O)OC)OC

Canonical_SMILES COc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1OC

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

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

AuxInfo 1/0/N:15,14,1,2,4,3,11,9,12,10,7,5,6,13,8,18,19,16,21,20,17/rA:33nCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;;;;;d3s5;s6;s1d6;s2d8;s3d4;s4d5;s5s6;;;d13;s7s8;s9;s12;s10s14;s11s15;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s18;s19;/rC:;0,-1.0057,0;4.3422,-1.5068,0;5.2154,.0028,0;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;5.2158,-1.0053,0;4.3415,.5094,0;2.6012,.5067,0;1.7334,-3.0036,0;6.9479,-1.0071,0;2.5985,1.5067,0;2.6038,-1.5046,0;.8679,1.5079,0;4.3398,1.5094,0;.8676,-2.5033,0;6.0813,-1.5062,0;-.4337,.2487,0;-.4326,-1.2564,0;4.3417,-2.0068,0;5.6486,.2525,0;1.9836,-2.5706,0;1.4833,-3.4365,0;2.1664,-3.2537,0;6.6983,-.5738,0;7.1974,-1.4404,0;7.3811,-.7575,0;.4349,1.7579,0;3.9063,1.7586,0;

Duplicates ChEBI9368

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9368.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9368.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9368.sdf

Formula	C₁₅H₁₂O₆
MW	288.26
InChIKey	GNSHHHWDGOHNPC-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	0.9
logP	2.3746
PSA	89.13
MR	77.02
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.48029
PM7_Total_Energy_ev	-3775.44452
PM7_Electronic_Energy_ev	-25125.11959
PM7_Dipole_Debye	5.00126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.231
PM7_LUMO_Energy_ev	-1.126
PM7_COSMO_Area_square_ang	280.42
PM7_COSMO_Volue_cubic_ang	303.82
PM7_Electron_Affinity_ev	1.126
PM7_Ionization_Energy_ev	9.231
PM7_Energy_Gap_ev	8.105
PM7_Global_Hardness_ev	4.0525
PM7_Global_Softness_ev	0.24676125848241826
PM7_Chemical_Potential_ev	-5.1785
PM7_Electronigativity_ev	5.1785
PM7_Back_Donation_Energy_ev	-1.013125
PM7_Electrophilicity_ev	3.3086813386798273
OPENEYE_Name	1,8-dihydroxy-3,5-dimethoxy-xanthen-9-one
SMILES	c1cc(c2c(c1O)c(=O)c3c(o2)cc(cc3O)OC)OC
Canonical_SMILES	COc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1OC
InChI	1/C15H12O6/c1-19-7-5-9(17)12-11(6-7)21-15-10(20-2)4-3-8(16)13(15)14(12)18/h3-6,16-17H,1-2H3
InChI_3D	1S/C15H12O6/c1-19-7-5-9(17)12-11(6-7)21-15-10(20-2)4-3-8(16)13(15)14(12)18/h3-6,16-17H,1-2H3
AuxInfo	1/0/N:15,14,1,2,4,3,11,9,12,10,7,5,6,13,8,18,19,16,21,20,17/rA:33nCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;;;;;d3s5;s6;s1d6;s2d8;s3d4;s4d5;s5s6;;;d13;s7s8;s9;s12;s10s14;s11s15;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s18;s19;/rC:;0,-1.0057,0;4.3422,-1.5068,0;5.2154,.0028,0;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;5.2158,-1.0053,0;4.3415,.5094,0;2.6012,.5067,0;1.7334,-3.0036,0;6.9479,-1.0071,0;2.5985,1.5067,0;2.6038,-1.5046,0;.8679,1.5079,0;4.3398,1.5094,0;.8676,-2.5033,0;6.0813,-1.5062,0;-.4337,.2487,0;-.4326,-1.2564,0;4.3417,-2.0068,0;5.6486,.2525,0;1.9836,-2.5706,0;1.4833,-3.4365,0;2.1664,-3.2537,0;6.6983,-.5738,0;7.1974,-1.4404,0;7.3811,-.7575,0;.4349,1.7579,0;3.9063,1.7586,0;
Duplicates	ChEBI9368
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9368.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9368.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9368.sdf