CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5313 (2240)

Formula C₁₅H₁₂O₆

MW 288.26

InChIKey WYOSCUWDVFHQFY-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 -183.65837

PM7_Total_Energy_ev -3775.05704

PM7_Electronic_Energy_ev -24976.36943

PM7_Dipole_Debye 3.50403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.062

PM7_LUMO_Energy_ev -1.096

PM7_COSMO_Area_square_ang 281.5

PM7_COSMO_Volue_cubic_ang 307.19

PM7_Electron_Affinity_ev 1.096

PM7_Ionization_Energy_ev 9.062

PM7_Energy_Gap_ev 7.966

PM7_Global_Hardness_ev 3.983

PM7_Global_Softness_ev 0.25106703489831783

PM7_Chemical_Potential_ev -5.079

PM7_Electronigativity_ev 5.079

PM7_Back_Donation_Energy_ev -0.99575

PM7_Electrophilicity_ev 3.2382928696962088

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

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

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

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

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

AuxInfo 1/0/N:14,15,2,1,4,3,10,9,11,7,8,6,5,13,12,18,19,16,20,21,17/rA:33nCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;;;;;s1d5;d3s6;s2;s3d4;s4d6;s5d9;s5s6;;;d13;s7s8;s9;s11;s10s14;s12s15;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;-.8638,-2.507,0;5.2049,2.0109,0;2.5985,1.5067,0;2.6038,-1.5046,0;6.0818,.5022,0;.8679,1.5079,0;-.8653,-1.507,0;4.3398,1.5094,0;4.3417,-2.0068,0;5.6486,-1.2557,0;.8677,-2.0033,0;-.4337,.2487,0;-.3638,-2.5062,0;-1.3638,-2.5078,0;-.863,-3.007,0;5.4557,1.5783,0;4.9542,2.4435,0;5.6375,2.2616,0;6.5146,.2519,0;.4349,1.7579,0;

Duplicates ChEBI5313

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5313.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5313.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5313.sdf

Formula	C₁₅H₁₂O₆
MW	288.26
InChIKey	WYOSCUWDVFHQFY-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	-183.65837
PM7_Total_Energy_ev	-3775.05704
PM7_Electronic_Energy_ev	-24976.36943
PM7_Dipole_Debye	3.50403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.062
PM7_LUMO_Energy_ev	-1.096
PM7_COSMO_Area_square_ang	281.5
PM7_COSMO_Volue_cubic_ang	307.19
PM7_Electron_Affinity_ev	1.096
PM7_Ionization_Energy_ev	9.062
PM7_Energy_Gap_ev	7.966
PM7_Global_Hardness_ev	3.983
PM7_Global_Softness_ev	0.25106703489831783
PM7_Chemical_Potential_ev	-5.079
PM7_Electronigativity_ev	5.079
PM7_Back_Donation_Energy_ev	-0.99575
PM7_Electrophilicity_ev	3.2382928696962088
OPENEYE_Name	2,8-dihydroxy-1,6-dimethoxy-xanthen-9-one
SMILES	c1cc(c(c2c1oc3cc(cc(c3c2=O)O)OC)OC)O
Canonical_SMILES	COc1cc(O)c2c(c1)oc1c(c2=O)c(OC)c(cc1)O
InChI	1/C15H12O6/c1-19-7-5-9(17)12-11(6-7)21-10-4-3-8(16)15(20-2)13(10)14(12)18/h3-6,16-17H,1-2H3
InChI_3D	1S/C15H12O6/c1-19-7-5-9(17)12-11(6-7)21-10-4-3-8(16)15(20-2)13(10)14(12)18/h3-6,16-17H,1-2H3
AuxInfo	1/0/N:14,15,2,1,4,3,10,9,11,7,8,6,5,13,12,18,19,16,20,21,17/rA:33nCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;;;;;s1d5;d3s6;s2;s3d4;s4d6;s5d9;s5s6;;;d13;s7s8;s9;s11;s10s14;s12s15;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;-.8638,-2.507,0;5.2049,2.0109,0;2.5985,1.5067,0;2.6038,-1.5046,0;6.0818,.5022,0;.8679,1.5079,0;-.8653,-1.507,0;4.3398,1.5094,0;4.3417,-2.0068,0;5.6486,-1.2557,0;.8677,-2.0033,0;-.4337,.2487,0;-.3638,-2.5062,0;-1.3638,-2.5078,0;-.863,-3.007,0;5.4557,1.5783,0;4.9542,2.4435,0;5.6375,2.2616,0;6.5146,.2519,0;.4349,1.7579,0;
Duplicates	ChEBI5313
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5313.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5313.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5313.sdf