CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37479 (12082)

Formula C₁₄H₈O₆

MW 272.21

InChIKey SOGCSKLTQHBFLP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.14

logP 1.2844

PSA 115.06

MR 67.841

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.26713

PM7_Total_Energy_ev -3599.30961

PM7_Electronic_Energy_ev -22833.08836

PM7_Dipole_Debye 0.00227

PM7_Point_Group D2h

PM7_HOMO_Energy_ev -9.27

PM7_LUMO_Energy_ev -2.422

PM7_COSMO_Area_square_ang 245.16

PM7_COSMO_Volue_cubic_ang 266.47

PM7_Electron_Affinity_ev 2.422

PM7_Ionization_Energy_ev 9.27

PM7_Energy_Gap_ev 6.848

PM7_Global_Hardness_ev 3.424

PM7_Global_Softness_ev 0.29205607476635514

PM7_Chemical_Potential_ev -5.846

PM7_Electronigativity_ev 5.846

PM7_Back_Donation_Energy_ev -0.856

PM7_Electrophilicity_ev 4.99061273364486

OPENEYE_Name 1,4,5,8-tetrahydroxyanthracene-9,10-dione

SMILES c1cc(c2c(c1O)C(=O)c3c(c(ccc3O)O)C2=O)O

Canonical_SMILES O=C1c2c(O)ccc(c2C(=O)c2c1c(O)ccc2O)O

InChI 1/C14H8O6/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4,15-18H

InChI_3D 1S/C14H8O6/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4,15-18H

AuxInfo 1/0/N:1,2,3,4,9,10,11,12,5,6,7,8,13,14,17,18,19,20,15,16/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)/rA:28nCCCCCCCCCCCCCCOOOOOOHHHHHHHH/rB:d1;;d3;;s5;;s7;s1d5;s2d6;s3d7;s4d8;s5s7;s6s8;d13;d14;s9;s10;s11;s12;s1;s2;s3;s4;s17;s18;s19;s20;/rC:;0,1.0056,0;5.2158,.0003,0;5.2154,1.0084,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;2.6028,-1.4989,0;2.5985,2.5123,0;.8676,-1.4978,0;.8679,2.5134,0;4.3412,-1.5013,0;4.3398,2.5149,0;-.4327,-.2506,0;-.4337,1.2543,0;5.6486,-.2501,0;5.6486,1.2581,0;1.3005,-1.7479,0;.4349,2.7634,0;4.7739,-1.7517,0;3.9063,2.7641,0;

Duplicates ChEBI37479

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37479.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37479.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37479.sdf

Formula	C₁₄H₈O₆
MW	272.21
InChIKey	SOGCSKLTQHBFLP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.14
logP	1.2844
PSA	115.06
MR	67.841
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.26713
PM7_Total_Energy_ev	-3599.30961
PM7_Electronic_Energy_ev	-22833.08836
PM7_Dipole_Debye	0.00227
PM7_Point_Group	D2h
PM7_HOMO_Energy_ev	-9.27
PM7_LUMO_Energy_ev	-2.422
PM7_COSMO_Area_square_ang	245.16
PM7_COSMO_Volue_cubic_ang	266.47
PM7_Electron_Affinity_ev	2.422
PM7_Ionization_Energy_ev	9.27
PM7_Energy_Gap_ev	6.848
PM7_Global_Hardness_ev	3.424
PM7_Global_Softness_ev	0.29205607476635514
PM7_Chemical_Potential_ev	-5.846
PM7_Electronigativity_ev	5.846
PM7_Back_Donation_Energy_ev	-0.856
PM7_Electrophilicity_ev	4.99061273364486
OPENEYE_Name	1,4,5,8-tetrahydroxyanthracene-9,10-dione
SMILES	c1cc(c2c(c1O)C(=O)c3c(c(ccc3O)O)C2=O)O
Canonical_SMILES	O=C1c2c(O)ccc(c2C(=O)c2c1c(O)ccc2O)O
InChI	1/C14H8O6/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4,15-18H
InChI_3D	1S/C14H8O6/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4,15-18H
AuxInfo	1/0/N:1,2,3,4,9,10,11,12,5,6,7,8,13,14,17,18,19,20,15,16/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)/rA:28nCCCCCCCCCCCCCCOOOOOOHHHHHHHH/rB:d1;;d3;;s5;;s7;s1d5;s2d6;s3d7;s4d8;s5s7;s6s8;d13;d14;s9;s10;s11;s12;s1;s2;s3;s4;s17;s18;s19;s20;/rC:;0,1.0056,0;5.2158,.0003,0;5.2154,1.0084,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;2.6028,-1.4989,0;2.5985,2.5123,0;.8676,-1.4978,0;.8679,2.5134,0;4.3412,-1.5013,0;4.3398,2.5149,0;-.4327,-.2506,0;-.4337,1.2543,0;5.6486,-.2501,0;5.6486,1.2581,0;1.3005,-1.7479,0;.4349,2.7634,0;4.7739,-1.7517,0;3.9063,2.7641,0;
Duplicates	ChEBI37479
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37479.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37479.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37479.sdf