CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08660 (8283)

Formula C₁₄H₈O₆

MW 272.21

InChIKey VBHKTXLEJZIDJF-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 0.08

logP 1.2844

PSA 115.06

MR 67.841

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.86828

PM7_Total_Energy_ev -3599.0036

PM7_Electronic_Energy_ev -22614.16917

PM7_Dipole_Debye 2.3242

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.271

PM7_LUMO_Energy_ev -2.26

PM7_COSMO_Area_square_ang 248.56

PM7_COSMO_Volue_cubic_ang 269.83

PM7_Electron_Affinity_ev 2.26

PM7_Ionization_Energy_ev 9.271

PM7_Energy_Gap_ev 7.011

PM7_Global_Hardness_ev 3.5055

PM7_Global_Softness_ev 0.2852660105548424

PM7_Chemical_Potential_ev -5.7655

PM7_Electronigativity_ev 5.7655

PM7_Back_Donation_Energy_ev -0.876375

PM7_Electrophilicity_ev 4.741262337754956

OPENEYE_Name 1,2,5,8-tetrahydroxyanthracene-9,10-dione

SMILES c1cc(c(c2c1C(=O)c3c(c(ccc3O)O)C2=O)O)O

Canonical_SMILES Oc1c(O)ccc2c1C(=O)c1c(C2=O)c(O)ccc1O

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

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

AuxInfo 1/0/N:1,2,3,4,5,9,10,11,6,7,8,13,12,14,17,18,19,15,20,16/rA:28nCCCCCCCCCCCCCCOOOOOOHHHHHHHH/rB:d1;;d3;s1;d5;;s7;s3d7;s4d8;s2;s6d11;s5s7;s6s8;d13;d14;s9;s10;s11;s12;s1;s2;s3;s4;s17;s18;s19;s20;/rC:4.3422,-.5013,0;5.2158,.0003,0;;0,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;1.7371,0,0;1.7358,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;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;.8676,-1.4978,0;.8679,2.5134,0;6.0817,1.5078,0;4.3398,2.5149,0;4.3417,-1.0013,0;5.6486,-.2501,0;-.4327,-.2506,0;-.4337,1.2543,0;1.3005,-1.7479,0;.4349,2.7634,0;6.0821,2.0078,0;3.9063,2.7641,0;

Duplicates DB08660

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08660.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08660.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08660.sdf

Formula	C₁₄H₈O₆
MW	272.21
InChIKey	VBHKTXLEJZIDJF-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	0.08
logP	1.2844
PSA	115.06
MR	67.841
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.86828
PM7_Total_Energy_ev	-3599.0036
PM7_Electronic_Energy_ev	-22614.16917
PM7_Dipole_Debye	2.3242
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.271
PM7_LUMO_Energy_ev	-2.26
PM7_COSMO_Area_square_ang	248.56
PM7_COSMO_Volue_cubic_ang	269.83
PM7_Electron_Affinity_ev	2.26
PM7_Ionization_Energy_ev	9.271
PM7_Energy_Gap_ev	7.011
PM7_Global_Hardness_ev	3.5055
PM7_Global_Softness_ev	0.2852660105548424
PM7_Chemical_Potential_ev	-5.7655
PM7_Electronigativity_ev	5.7655
PM7_Back_Donation_Energy_ev	-0.876375
PM7_Electrophilicity_ev	4.741262337754956
OPENEYE_Name	1,2,5,8-tetrahydroxyanthracene-9,10-dione
SMILES	c1cc(c(c2c1C(=O)c3c(c(ccc3O)O)C2=O)O)O
Canonical_SMILES	Oc1c(O)ccc2c1C(=O)c1c(C2=O)c(O)ccc1O
InChI	1/C14H8O6/c15-6-3-4-7(16)11-10(6)12(18)5-1-2-8(17)13(19)9(5)14(11)20/h1-4,15-17,19H
InChI_3D	1S/C14H8O6/c15-6-3-4-7(16)11-10(6)12(18)5-1-2-8(17)13(19)9(5)14(11)20/h1-4,15-17,19H
AuxInfo	1/0/N:1,2,3,4,5,9,10,11,6,7,8,13,12,14,17,18,19,15,20,16/rA:28nCCCCCCCCCCCCCCOOOOOOHHHHHHHH/rB:d1;;d3;s1;d5;;s7;s3d7;s4d8;s2;s6d11;s5s7;s6s8;d13;d14;s9;s10;s11;s12;s1;s2;s3;s4;s17;s18;s19;s20;/rC:4.3422,-.5013,0;5.2158,.0003,0;;0,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;1.7371,0,0;1.7358,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;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;.8676,-1.4978,0;.8679,2.5134,0;6.0817,1.5078,0;4.3398,2.5149,0;4.3417,-1.0013,0;5.6486,-.2501,0;-.4327,-.2506,0;-.4337,1.2543,0;1.3005,-1.7479,0;.4349,2.7634,0;6.0821,2.0078,0;3.9063,2.7641,0;
Duplicates	DB08660
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08660.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08660.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08660.sdf