CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI514 (139)

Formula C₁₃H₈O₅

MW 244.2

InChIKey XESIWQIMUSNPRO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.3

logP 2.063

PSA 90.9

MR 66.059

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.08588

PM7_Total_Energy_ev -3180.88827

PM7_Electronic_Energy_ev -18978.04871

PM7_Dipole_Debye 5.41606

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.293

PM7_LUMO_Energy_ev -1.203

PM7_COSMO_Area_square_ang 237.97

PM7_COSMO_Volue_cubic_ang 253.22

PM7_Electron_Affinity_ev 1.203

PM7_Ionization_Energy_ev 9.293

PM7_Energy_Gap_ev 8.09

PM7_Global_Hardness_ev 4.045

PM7_Global_Softness_ev 0.24721878862793573

PM7_Chemical_Potential_ev -5.248

PM7_Electronigativity_ev 5.248

PM7_Back_Donation_Energy_ev -1.01125

PM7_Electrophilicity_ev 3.404388627935723

OPENEYE_Name 1,3,5-trihydroxyxanthen-9-one

SMILES c1cc2c(c(c1)O)oc3cc(cc(c3c2=O)O)O

Canonical_SMILES Oc1cc(O)c2c(c1)oc1c(c2=O)cccc1O

InChI 1/C13H8O5/c14-6-4-9(16)11-10(5-6)18-13-7(12(11)17)2-1-3-8(13)15/h1-5,14-16H

InChI_3D 1S/C13H8O5/c14-6-4-9(16)11-10(5-6)18-13-7(12(11)17)2-1-3-8(13)15/h1-5,14-16H

AuxInfo 1/0/N:1,2,3,5,4,11,6,10,12,8,7,13,9,17,16,18,14,15/rA:26nCCCCCCCCCCCCCOOOOOHHHHHHHH/rB:d1;s1;;;s2;;d4s7;d6;d3s9;s4d5;s5d7;s6s7;d13;s8s9;s10;s11;s12;s1;s2;s3;s4;s5;s16;s17;s18;/rC:;.8679,.5079,0;0,-1.0057,0;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;.8679,-1.5033,0;5.2158,-1.0053,0;4.3415,.5094,0;2.6012,.5067,0;2.5985,1.5067,0;2.6038,-1.5046,0;.8676,-2.5033,0;6.0813,-1.5062,0;4.3398,1.5094,0;-.4337,.2487,0;.8679,1.0079,0;-.4326,-1.2564,0;4.3417,-2.0068,0;5.6486,.2525,0;1.3005,-2.7534,0;6.5146,-1.2566,0;3.9063,1.7586,0;

Duplicates ChEBI514

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI514.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI514.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI514.sdf

Formula	C₁₃H₈O₅
MW	244.2
InChIKey	XESIWQIMUSNPRO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.3
logP	2.063
PSA	90.9
MR	66.059
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.08588
PM7_Total_Energy_ev	-3180.88827
PM7_Electronic_Energy_ev	-18978.04871
PM7_Dipole_Debye	5.41606
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.293
PM7_LUMO_Energy_ev	-1.203
PM7_COSMO_Area_square_ang	237.97
PM7_COSMO_Volue_cubic_ang	253.22
PM7_Electron_Affinity_ev	1.203
PM7_Ionization_Energy_ev	9.293
PM7_Energy_Gap_ev	8.09
PM7_Global_Hardness_ev	4.045
PM7_Global_Softness_ev	0.24721878862793573
PM7_Chemical_Potential_ev	-5.248
PM7_Electronigativity_ev	5.248
PM7_Back_Donation_Energy_ev	-1.01125
PM7_Electrophilicity_ev	3.404388627935723
OPENEYE_Name	1,3,5-trihydroxyxanthen-9-one
SMILES	c1cc2c(c(c1)O)oc3cc(cc(c3c2=O)O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)oc1c(c2=O)cccc1O
InChI	1/C13H8O5/c14-6-4-9(16)11-10(5-6)18-13-7(12(11)17)2-1-3-8(13)15/h1-5,14-16H
InChI_3D	1S/C13H8O5/c14-6-4-9(16)11-10(5-6)18-13-7(12(11)17)2-1-3-8(13)15/h1-5,14-16H
AuxInfo	1/0/N:1,2,3,5,4,11,6,10,12,8,7,13,9,17,16,18,14,15/rA:26nCCCCCCCCCCCCCOOOOOHHHHHHHH/rB:d1;s1;;;s2;;d4s7;d6;d3s9;s4d5;s5d7;s6s7;d13;s8s9;s10;s11;s12;s1;s2;s3;s4;s5;s16;s17;s18;/rC:;.8679,.5079,0;0,-1.0057,0;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;.8679,-1.5033,0;5.2158,-1.0053,0;4.3415,.5094,0;2.6012,.5067,0;2.5985,1.5067,0;2.6038,-1.5046,0;.8676,-2.5033,0;6.0813,-1.5062,0;4.3398,1.5094,0;-.4337,.2487,0;.8679,1.0079,0;-.4326,-1.2564,0;4.3417,-2.0068,0;5.6486,.2525,0;1.3005,-2.7534,0;6.5146,-1.2566,0;3.9063,1.7586,0;
Duplicates	ChEBI514
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI514.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI514.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI514.sdf