CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7622 (3410)

Formula C₁₃H₈O₆

MW 260.2

InChIKey ZHTQCPCDXKMMLU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.36

logP 1.7686

PSA 111.13

MR 68.082

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.72075

PM7_Total_Energy_ev -3476.28143

PM7_Electronic_Energy_ev -20803.46282

PM7_Dipole_Debye 4.14218

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.25

PM7_LUMO_Energy_ev -1.199

PM7_COSMO_Area_square_ang 247.54

PM7_COSMO_Volue_cubic_ang 263.65

PM7_Electron_Affinity_ev 1.199

PM7_Ionization_Energy_ev 9.25

PM7_Energy_Gap_ev 8.051

PM7_Global_Hardness_ev 4.0255

PM7_Global_Softness_ev 0.24841634579555336

PM7_Chemical_Potential_ev -5.2245

PM7_Electronigativity_ev 5.2245

PM7_Back_Donation_Energy_ev -1.006375

PM7_Electrophilicity_ev 3.3903117935660165

OPENEYE_Name 1,3,6,7-tetrahydroxyxanthen-9-one

SMILES c1c2c(cc(c1O)O)oc3cc(cc(c3c2=O)O)O

Canonical_SMILES Oc1cc(O)c2c(c1)oc1c(c2=O)cc(c(c1)O)O

InChI 1/C13H8O6/c14-5-1-9(17)12-11(2-5)19-10-4-8(16)7(15)3-6(10)13(12)18/h1-4,14-17H

InChI_3D 1S/C13H8O6/c14-5-1-9(17)12-11(2-5)19-10-4-8(16)7(15)3-6(10)13(12)18/h1-4,14-17H

AuxInfo 1/0/N:4,3,1,2,10,5,9,11,12,7,8,6,13,17,16,18,19,14,15/rA:27nCCCCCCCCCCCCCOOOOOOHHHHHHHH/rB:;;;d1;;d2s5;d3s6;s1;s3d4;s2d9;s4d6;s5s6;d13;s7s8;s9;s10;s11;s12;s1;s2;s3;s4;s16;s17;s18;s19;/rC:4.3415,.5094,0;4.3422,-1.5068,0;.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;5.2158,-1.0053,0;.8679,.5079,0;2.6012,.5067,0;2.5985,1.5067,0;2.6038,-1.5046,0;6.0818,.5022,0;-.8653,-1.507,0;6.0813,-1.5062,0;.8679,1.5079,0;4.3406,1.0094,0;4.3417,-2.0068,0;.8677,-2.0033,0;-.4337,.2487,0;6.0821,1.0022,0;-.8645,-2.007,0;6.5146,-1.2566,0;.4349,1.7579,0;

Duplicates ChEBI7622

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7622.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7622.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7622.sdf

Formula	C₁₃H₈O₆
MW	260.2
InChIKey	ZHTQCPCDXKMMLU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.36
logP	1.7686
PSA	111.13
MR	68.082
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.72075
PM7_Total_Energy_ev	-3476.28143
PM7_Electronic_Energy_ev	-20803.46282
PM7_Dipole_Debye	4.14218
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.25
PM7_LUMO_Energy_ev	-1.199
PM7_COSMO_Area_square_ang	247.54
PM7_COSMO_Volue_cubic_ang	263.65
PM7_Electron_Affinity_ev	1.199
PM7_Ionization_Energy_ev	9.25
PM7_Energy_Gap_ev	8.051
PM7_Global_Hardness_ev	4.0255
PM7_Global_Softness_ev	0.24841634579555336
PM7_Chemical_Potential_ev	-5.2245
PM7_Electronigativity_ev	5.2245
PM7_Back_Donation_Energy_ev	-1.006375
PM7_Electrophilicity_ev	3.3903117935660165
OPENEYE_Name	1,3,6,7-tetrahydroxyxanthen-9-one
SMILES	c1c2c(cc(c1O)O)oc3cc(cc(c3c2=O)O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)oc1c(c2=O)cc(c(c1)O)O
InChI	1/C13H8O6/c14-5-1-9(17)12-11(2-5)19-10-4-8(16)7(15)3-6(10)13(12)18/h1-4,14-17H
InChI_3D	1S/C13H8O6/c14-5-1-9(17)12-11(2-5)19-10-4-8(16)7(15)3-6(10)13(12)18/h1-4,14-17H
AuxInfo	1/0/N:4,3,1,2,10,5,9,11,12,7,8,6,13,17,16,18,19,14,15/rA:27nCCCCCCCCCCCCCOOOOOOHHHHHHHH/rB:;;;d1;;d2s5;d3s6;s1;s3d4;s2d9;s4d6;s5s6;d13;s7s8;s9;s10;s11;s12;s1;s2;s3;s4;s16;s17;s18;s19;/rC:4.3415,.5094,0;4.3422,-1.5068,0;.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;5.2158,-1.0053,0;.8679,.5079,0;2.6012,.5067,0;2.5985,1.5067,0;2.6038,-1.5046,0;6.0818,.5022,0;-.8653,-1.507,0;6.0813,-1.5062,0;.8679,1.5079,0;4.3406,1.0094,0;4.3417,-2.0068,0;.8677,-2.0033,0;-.4337,.2487,0;6.0821,1.0022,0;-.8645,-2.007,0;6.5146,-1.2566,0;.4349,1.7579,0;
Duplicates	ChEBI7622
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7622.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7622.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7622.sdf