CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16866 (5964)

Formula C₁₄H₈O₄

MW 240.21

InChIKey RGCKGOZRHPZPFP-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 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 1.8732

PSA 74.6

MR 63.795

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.44441

PM7_Total_Energy_ev -3008.05118

PM7_Electronic_Energy_ev -18198.133

PM7_Dipole_Debye 1.8413

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.262

PM7_LUMO_Energy_ev -1.896

PM7_COSMO_Area_square_ang 236.74

PM7_COSMO_Volue_cubic_ang 255.83

PM7_Electron_Affinity_ev 1.896

PM7_Ionization_Energy_ev 9.262

PM7_Energy_Gap_ev 7.366

PM7_Global_Hardness_ev 3.683

PM7_Global_Softness_ev 0.27151778441487917

PM7_Chemical_Potential_ev -5.579

PM7_Electronigativity_ev 5.579

PM7_Back_Donation_Energy_ev -0.92075

PM7_Electrophilicity_ev 4.225528237849579

OPENEYE_Name 1,2-dihydroxyanthracene-9,10-dione

SMILES c1ccc2c(c1)C(=O)c3ccc(c(c3C2=O)O)O

Canonical_SMILES O=C1c2ccccc2C(=O)c2c1ccc(c2O)O

InChI 1/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H

InChI_3D 1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,11,10,13,14,12,17,15,16,18/rA:26nCCCCCCCCCCCCCCOOOOHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;d9;s6;s10d11;s7s9;s8s10;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s17;s18;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;5.2158,.0003,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;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;6.0817,1.5078,0;4.3398,2.5149,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;5.6486,-.2501,0;6.0821,2.0078,0;3.9063,2.7641,0;

Duplicates ChEBI16866

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16866.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16866.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16866.sdf

Formula	C₁₄H₈O₄
MW	240.21
InChIKey	RGCKGOZRHPZPFP-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	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	1.8732
PSA	74.6
MR	63.795
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.44441
PM7_Total_Energy_ev	-3008.05118
PM7_Electronic_Energy_ev	-18198.133
PM7_Dipole_Debye	1.8413
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.262
PM7_LUMO_Energy_ev	-1.896
PM7_COSMO_Area_square_ang	236.74
PM7_COSMO_Volue_cubic_ang	255.83
PM7_Electron_Affinity_ev	1.896
PM7_Ionization_Energy_ev	9.262
PM7_Energy_Gap_ev	7.366
PM7_Global_Hardness_ev	3.683
PM7_Global_Softness_ev	0.27151778441487917
PM7_Chemical_Potential_ev	-5.579
PM7_Electronigativity_ev	5.579
PM7_Back_Donation_Energy_ev	-0.92075
PM7_Electrophilicity_ev	4.225528237849579
OPENEYE_Name	1,2-dihydroxyanthracene-9,10-dione
SMILES	c1ccc2c(c1)C(=O)c3ccc(c(c3C2=O)O)O
Canonical_SMILES	O=C1c2ccccc2C(=O)c2c1ccc(c2O)O
InChI	1/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H
InChI_3D	1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,11,10,13,14,12,17,15,16,18/rA:26nCCCCCCCCCCCCCCOOOOHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;d9;s6;s10d11;s7s9;s8s10;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s17;s18;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;5.2158,.0003,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;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;6.0817,1.5078,0;4.3398,2.5149,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;5.6486,-.2501,0;6.0821,2.0078,0;3.9063,2.7641,0;
Duplicates	ChEBI16866
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16866.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16866.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16866.sdf