CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37497 (12090)

Formula C₁₄H₈O₆

MW 272.21

InChIKey UIAOMKQPMHYQTQ-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 0.3

logP 1.2844

PSA 115.06

MR 67.841

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.68604

PM7_Total_Energy_ev -3598.70896

PM7_Electronic_Energy_ev -22378.80899

PM7_Dipole_Debye 0.00159

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -9.317

PM7_LUMO_Energy_ev -2.082

PM7_COSMO_Area_square_ang 251.69

PM7_COSMO_Volue_cubic_ang 274.33

PM7_Electron_Affinity_ev 2.082

PM7_Ionization_Energy_ev 9.317

PM7_Energy_Gap_ev 7.235

PM7_Global_Hardness_ev 3.6175

PM7_Global_Softness_ev 0.27643400138217

PM7_Chemical_Potential_ev -5.6995

PM7_Electronigativity_ev 5.6995

PM7_Back_Donation_Energy_ev -0.904375

PM7_Electrophilicity_ev 4.489882550103663

OPENEYE_Name 1,2,5,6-tetrahydroxyanthracene-9,10-dione

SMILES c1cc(c(c2c1C(=O)c3c(ccc(c3O)O)C2=O)O)O

Canonical_SMILES O=C1c2ccc(c(c2C(=O)c2c1c(O)c(cc2)O)O)O

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,9,10,7,8,13,14,11,12,17,18,15,16,19,20/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;d2;s1;s2;d5;d6;s3;s4;s7d9;s8d10;s5s8;s6s7;d13;d14;s9;s10;s11;s12;s1;s2;s3;s4;s17;s18;s19;s20;/rC:.8679,1.5134,0;4.3422,-.5013,0;0,1.0056,0;5.2158,.0003,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;;5.2154,1.0084,0;.8679,-.4978,0;4.3415,1.5149,0;2.6012,1.5123,0;2.6038,-.4989,0;2.5985,2.5123,0;2.6028,-1.4989,0;-.8653,-.5012,0;6.0817,1.5078,0;.8676,-1.4978,0;4.3398,2.5149,0;.8679,2.0134,0;4.3417,-1.0013,0;-.4337,1.2543,0;5.6486,-.2501,0;-.8646,-1.0012,0;6.0821,2.0078,0;1.3005,-1.7479,0;3.9063,2.7641,0;

Duplicates ChEBI37497

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37497.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37497.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37497.sdf

Formula	C₁₄H₈O₆
MW	272.21
InChIKey	UIAOMKQPMHYQTQ-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	0.3
logP	1.2844
PSA	115.06
MR	67.841
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.68604
PM7_Total_Energy_ev	-3598.70896
PM7_Electronic_Energy_ev	-22378.80899
PM7_Dipole_Debye	0.00159
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-9.317
PM7_LUMO_Energy_ev	-2.082
PM7_COSMO_Area_square_ang	251.69
PM7_COSMO_Volue_cubic_ang	274.33
PM7_Electron_Affinity_ev	2.082
PM7_Ionization_Energy_ev	9.317
PM7_Energy_Gap_ev	7.235
PM7_Global_Hardness_ev	3.6175
PM7_Global_Softness_ev	0.27643400138217
PM7_Chemical_Potential_ev	-5.6995
PM7_Electronigativity_ev	5.6995
PM7_Back_Donation_Energy_ev	-0.904375
PM7_Electrophilicity_ev	4.489882550103663
OPENEYE_Name	1,2,5,6-tetrahydroxyanthracene-9,10-dione
SMILES	c1cc(c(c2c1C(=O)c3c(ccc(c3O)O)C2=O)O)O
Canonical_SMILES	O=C1c2ccc(c(c2C(=O)c2c1c(O)c(cc2)O)O)O
InChI	1/C14H8O6/c15-7-3-1-5-9(13(7)19)12(18)6-2-4-8(16)14(20)10(6)11(5)17/h1-4,15-16,19-20H
InChI_3D	1S/C14H8O6/c15-7-3-1-5-9(13(7)19)12(18)6-2-4-8(16)14(20)10(6)11(5)17/h1-4,15-16,19-20H
AuxInfo	1/0/N:1,2,3,4,5,6,9,10,7,8,13,14,11,12,17,18,15,16,19,20/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;d2;s1;s2;d5;d6;s3;s4;s7d9;s8d10;s5s8;s6s7;d13;d14;s9;s10;s11;s12;s1;s2;s3;s4;s17;s18;s19;s20;/rC:.8679,1.5134,0;4.3422,-.5013,0;0,1.0056,0;5.2158,.0003,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;;5.2154,1.0084,0;.8679,-.4978,0;4.3415,1.5149,0;2.6012,1.5123,0;2.6038,-.4989,0;2.5985,2.5123,0;2.6028,-1.4989,0;-.8653,-.5012,0;6.0817,1.5078,0;.8676,-1.4978,0;4.3398,2.5149,0;.8679,2.0134,0;4.3417,-1.0013,0;-.4337,1.2543,0;5.6486,-.2501,0;-.8646,-1.0012,0;6.0821,2.0078,0;1.3005,-1.7479,0;3.9063,2.7641,0;
Duplicates	ChEBI37497
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37497.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37497.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37497.sdf