CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6786 (3053)

Formula C₁₃H₈O₅

MW 244.2

InChIKey QVQLOWQNIFSVLU-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 0.53

logP 2.063

PSA 90.9

MR 66.059

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.11919

PM7_Total_Energy_ev -3180.65661

PM7_Electronic_Energy_ev -19034.51991

PM7_Dipole_Debye 3.66163

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.182

PM7_LUMO_Energy_ev -1.154

PM7_COSMO_Area_square_ang 236.13

PM7_COSMO_Volue_cubic_ang 251.49

PM7_Electron_Affinity_ev 1.154

PM7_Ionization_Energy_ev 9.182

PM7_Energy_Gap_ev 8.028

PM7_Global_Hardness_ev 4.014

PM7_Global_Softness_ev 0.2491280518186348

PM7_Chemical_Potential_ev -5.168

PM7_Electronigativity_ev 5.168

PM7_Back_Donation_Energy_ev -1.0035

PM7_Electrophilicity_ev 3.3268839063278524

OPENEYE_Name 1,5,6-trihydroxyxanthen-9-one

SMILES c1cc2c(c(c1)O)c(=O)c3ccc(c(c3o2)O)O

Canonical_SMILES Oc1c(O)ccc2c1oc1cccc(c1c2=O)O

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

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

AuxInfo 1/0/N:1,4,3,2,5,6,10,11,8,7,13,12,9,16,17,14,18,15/rA:26nCCCCCCCCCCCCCOOOOOHHHHHHHH/rB:;d1;s1;d2;s2;;s3d7;d6;d4s7;s5;s9d11;s6s7;d13;s8s9;s10;s11;s12;s1;s2;s3;s4;s5;s16;s17;s18;/rC:0,-1.0057,0;4.3415,.5094,0;.8679,-1.5033,0;;5.2154,.0028,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;3.4738,-1.0059,0;.8679,.5079,0;5.2158,-1.0053,0;4.3422,-1.5068,0;2.6012,.5067,0;2.5985,1.5067,0;2.6038,-1.5046,0;.8679,1.5079,0;6.0813,-1.5062,0;4.3412,-2.5068,0;-.4326,-1.2564,0;4.3406,1.0094,0;.8677,-2.0033,0;-.4337,.2487,0;5.6486,.2525,0;.4349,1.7579,0;6.5146,-1.2566,0;4.7739,-2.7572,0;

Duplicates ChEBI6786

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6786.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6786.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6786.sdf

Formula	C₁₃H₈O₅
MW	244.2
InChIKey	QVQLOWQNIFSVLU-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	0.53
logP	2.063
PSA	90.9
MR	66.059
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.11919
PM7_Total_Energy_ev	-3180.65661
PM7_Electronic_Energy_ev	-19034.51991
PM7_Dipole_Debye	3.66163
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.182
PM7_LUMO_Energy_ev	-1.154
PM7_COSMO_Area_square_ang	236.13
PM7_COSMO_Volue_cubic_ang	251.49
PM7_Electron_Affinity_ev	1.154
PM7_Ionization_Energy_ev	9.182
PM7_Energy_Gap_ev	8.028
PM7_Global_Hardness_ev	4.014
PM7_Global_Softness_ev	0.2491280518186348
PM7_Chemical_Potential_ev	-5.168
PM7_Electronigativity_ev	5.168
PM7_Back_Donation_Energy_ev	-1.0035
PM7_Electrophilicity_ev	3.3268839063278524
OPENEYE_Name	1,5,6-trihydroxyxanthen-9-one
SMILES	c1cc2c(c(c1)O)c(=O)c3ccc(c(c3o2)O)O
Canonical_SMILES	Oc1c(O)ccc2c1oc1cccc(c1c2=O)O
InChI	1/C13H8O5/c14-7-2-1-3-9-10(7)11(16)6-4-5-8(15)12(17)13(6)18-9/h1-5,14-15,17H
InChI_3D	1S/C13H8O5/c14-7-2-1-3-9-10(7)11(16)6-4-5-8(15)12(17)13(6)18-9/h1-5,14-15,17H
AuxInfo	1/0/N:1,4,3,2,5,6,10,11,8,7,13,12,9,16,17,14,18,15/rA:26nCCCCCCCCCCCCCOOOOOHHHHHHHH/rB:;d1;s1;d2;s2;;s3d7;d6;d4s7;s5;s9d11;s6s7;d13;s8s9;s10;s11;s12;s1;s2;s3;s4;s5;s16;s17;s18;/rC:0,-1.0057,0;4.3415,.5094,0;.8679,-1.5033,0;;5.2154,.0028,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;3.4738,-1.0059,0;.8679,.5079,0;5.2158,-1.0053,0;4.3422,-1.5068,0;2.6012,.5067,0;2.5985,1.5067,0;2.6038,-1.5046,0;.8679,1.5079,0;6.0813,-1.5062,0;4.3412,-2.5068,0;-.4326,-1.2564,0;4.3406,1.0094,0;.8677,-2.0033,0;-.4337,.2487,0;5.6486,.2525,0;.4349,1.7579,0;6.5146,-1.2566,0;4.7739,-2.7572,0;
Duplicates	ChEBI6786
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6786.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6786.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6786.sdf