CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2755 (810)

Formula C₁₄H₈O₅

MW 256.21

InChIKey AHKDJQYHVWSRLT-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 0.85

logP 1.5788

PSA 94.83

MR 65.818

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.94757

PM7_Total_Energy_ev -3303.33179

PM7_Electronic_Energy_ev -20254.33725

PM7_Dipole_Debye 3.4696

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.281

PM7_LUMO_Energy_ev -1.956

PM7_COSMO_Area_square_ang 244.51

PM7_COSMO_Volue_cubic_ang 264.9

PM7_Electron_Affinity_ev 1.956

PM7_Ionization_Energy_ev 9.281

PM7_Energy_Gap_ev 7.325

PM7_Global_Hardness_ev 3.6625

PM7_Global_Softness_ev 0.27303754266211605

PM7_Chemical_Potential_ev -5.6185

PM7_Electronigativity_ev 5.6185

PM7_Back_Donation_Energy_ev -0.915625

PM7_Electrophilicity_ev 4.309562081911263

OPENEYE_Name 1,2,3-trihydroxyanthracene-9,10-dione

SMILES c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)O

Canonical_SMILES O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)O

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,10,9,13,14,12,11,17,15,16,19,18/rA:27nCCCCCCCCCCCCCCOOOOOHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s8;s5;d9;d10s11;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;4.3422,-.5013,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;5.2158,.0003,0;4.3415,1.5149,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;2.6028,-1.4989,0;2.5985,2.5123,0;6.0813,-.5006,0;4.3398,2.5149,0;6.0817,1.5078,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;6.5146,-.251,0;3.9063,2.7641,0;6.0821,2.0078,0;

Duplicates ChEBI2755

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2755.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2755.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2755.sdf

Formula	C₁₄H₈O₅
MW	256.21
InChIKey	AHKDJQYHVWSRLT-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	0.85
logP	1.5788
PSA	94.83
MR	65.818
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.94757
PM7_Total_Energy_ev	-3303.33179
PM7_Electronic_Energy_ev	-20254.33725
PM7_Dipole_Debye	3.4696
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.281
PM7_LUMO_Energy_ev	-1.956
PM7_COSMO_Area_square_ang	244.51
PM7_COSMO_Volue_cubic_ang	264.9
PM7_Electron_Affinity_ev	1.956
PM7_Ionization_Energy_ev	9.281
PM7_Energy_Gap_ev	7.325
PM7_Global_Hardness_ev	3.6625
PM7_Global_Softness_ev	0.27303754266211605
PM7_Chemical_Potential_ev	-5.6185
PM7_Electronigativity_ev	5.6185
PM7_Back_Donation_Energy_ev	-0.915625
PM7_Electrophilicity_ev	4.309562081911263
OPENEYE_Name	1,2,3-trihydroxyanthracene-9,10-dione
SMILES	c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)O
Canonical_SMILES	O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)O
InChI	1/C14H8O5/c15-9-5-8-10(14(19)13(9)18)12(17)7-4-2-1-3-6(7)11(8)16/h1-5,15,18-19H
InChI_3D	1S/C14H8O5/c15-9-5-8-10(14(19)13(9)18)12(17)7-4-2-1-3-6(7)11(8)16/h1-5,15,18-19H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,10,9,13,14,12,11,17,15,16,19,18/rA:27nCCCCCCCCCCCCCCOOOOOHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s8;s5;d9;d10s11;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;4.3422,-.5013,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;5.2158,.0003,0;4.3415,1.5149,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;2.6028,-1.4989,0;2.5985,2.5123,0;6.0813,-.5006,0;4.3398,2.5149,0;6.0817,1.5078,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;6.5146,-.251,0;3.9063,2.7641,0;6.0821,2.0078,0;
Duplicates	ChEBI2755
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2755.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2755.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2755.sdf