CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8645 (3887)

Formula C₁₄H₈O₅

MW 256.21

InChIKey BBNQQADTFFCFGB-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 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 1.5788

PSA 94.83

MR 65.818

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.49201

PM7_Total_Energy_ev -3303.55529

PM7_Electronic_Energy_ev -20408.42378

PM7_Dipole_Debye 2.30147

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.094

PM7_LUMO_Energy_ev -2.071

PM7_COSMO_Area_square_ang 242.66

PM7_COSMO_Volue_cubic_ang 262.84

PM7_Electron_Affinity_ev 2.071

PM7_Ionization_Energy_ev 9.094

PM7_Energy_Gap_ev 7.023

PM7_Global_Hardness_ev 3.5115

PM7_Global_Softness_ev 0.28477858465043426

PM7_Chemical_Potential_ev -5.5825

PM7_Electronigativity_ev 5.5825

PM7_Back_Donation_Energy_ev -0.877875

PM7_Electrophilicity_ev 4.437463512743841

OPENEYE_Name 1,2,4-trihydroxyanthracene-9,10-dione

SMILES c1ccc2c(c1)C(=O)c3c(c(c(cc3O)O)O)C2=O

Canonical_SMILES Oc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O

InChI 1/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H

InChI_3D 1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H

AuxInfo 1/0/N:1,2,3,4,5,6,7,10,11,8,9,13,14,12,17,18,15,16,19/rA:27nCCCCCCCCCCCCCCOOOOOHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d8;d5s8;s5;s9d11;s6s8;s7s9;d13;d14;s10;s11;s12;s1;s2;s3;s4;s5;s17;s18;s19;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;5.2158,.0003,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;4.3422,-.5013,0;5.2154,1.0084,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;2.6028,-1.4989,0;2.5985,2.5123,0;4.3412,-1.5013,0;6.0817,1.5078,0;4.3398,2.5149,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;5.6486,-.2501,0;4.7739,-1.7517,0;6.0821,2.0078,0;3.9063,2.7641,0;

Duplicates ChEBI8645

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8645.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8645.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8645.sdf

Formula	C₁₄H₈O₅
MW	256.21
InChIKey	BBNQQADTFFCFGB-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	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	1.5788
PSA	94.83
MR	65.818
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.49201
PM7_Total_Energy_ev	-3303.55529
PM7_Electronic_Energy_ev	-20408.42378
PM7_Dipole_Debye	2.30147
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.094
PM7_LUMO_Energy_ev	-2.071
PM7_COSMO_Area_square_ang	242.66
PM7_COSMO_Volue_cubic_ang	262.84
PM7_Electron_Affinity_ev	2.071
PM7_Ionization_Energy_ev	9.094
PM7_Energy_Gap_ev	7.023
PM7_Global_Hardness_ev	3.5115
PM7_Global_Softness_ev	0.28477858465043426
PM7_Chemical_Potential_ev	-5.5825
PM7_Electronigativity_ev	5.5825
PM7_Back_Donation_Energy_ev	-0.877875
PM7_Electrophilicity_ev	4.437463512743841
OPENEYE_Name	1,2,4-trihydroxyanthracene-9,10-dione
SMILES	c1ccc2c(c1)C(=O)c3c(c(c(cc3O)O)O)C2=O
Canonical_SMILES	Oc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O
InChI	1/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H
InChI_3D	1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H
AuxInfo	1/0/N:1,2,3,4,5,6,7,10,11,8,9,13,14,12,17,18,15,16,19/rA:27nCCCCCCCCCCCCCCOOOOOHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d8;d5s8;s5;s9d11;s6s8;s7s9;d13;d14;s10;s11;s12;s1;s2;s3;s4;s5;s17;s18;s19;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;5.2158,.0003,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;4.3422,-.5013,0;5.2154,1.0084,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;2.6028,-1.4989,0;2.5985,2.5123,0;4.3412,-1.5013,0;6.0817,1.5078,0;4.3398,2.5149,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;5.6486,-.2501,0;4.7739,-1.7517,0;6.0821,2.0078,0;3.9063,2.7641,0;
Duplicates	ChEBI8645
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8645.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8645.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8645.sdf