CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37482 (12083)

Formula C₁₄H₈O₃

MW 224.22

InChIKey GCDBEYOJCZLKMC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 2.1676

PSA 54.37

MR 61.772

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.0323

PM7_Total_Energy_ev -2712.83616

PM7_Electronic_Energy_ev -16035.32395

PM7_Dipole_Debye 1.42657

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.844

PM7_LUMO_Energy_ev -1.732

PM7_COSMO_Area_square_ang 230.79

PM7_COSMO_Volue_cubic_ang 247.83

PM7_Electron_Affinity_ev 1.732

PM7_Ionization_Energy_ev 9.844

PM7_Energy_Gap_ev 8.112

PM7_Global_Hardness_ev 4.056

PM7_Global_Softness_ev 0.2465483234714004

PM7_Chemical_Potential_ev -5.788

PM7_Electronigativity_ev 5.788

PM7_Back_Donation_Energy_ev -1.014

PM7_Electrophilicity_ev 4.129800788954635

OPENEYE_Name 2-hydroxyanthracene-9,10-dione

SMILES c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)O

Canonical_SMILES Oc1ccc2c(c1)C(=O)c1c(C2=O)cccc1

InChI 1/C14H8O3/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7,15H

InChI_3D 1S/C14H8O3/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7,15H

AuxInfo 1/0/N:1,2,3,4,6,5,7,12,8,9,10,11,13,14,17,15,16/rA:25nCCCCCCCCCCCCCCOOOHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s7d10;s6d7;s8s10;s9s11;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s17;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;5.2158,.0003,0;4.3415,1.5149,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;2.6028,-1.4989,0;2.5985,2.5123,0;6.0817,1.5078,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;5.6486,-.2501,0;4.3406,2.0149,0;6.0821,2.0078,0;

Duplicates ChEBI37482

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37482.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37482.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37482.sdf

Formula	C₁₄H₈O₃
MW	224.22
InChIKey	GCDBEYOJCZLKMC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	2.1676
PSA	54.37
MR	61.772
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.0323
PM7_Total_Energy_ev	-2712.83616
PM7_Electronic_Energy_ev	-16035.32395
PM7_Dipole_Debye	1.42657
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.844
PM7_LUMO_Energy_ev	-1.732
PM7_COSMO_Area_square_ang	230.79
PM7_COSMO_Volue_cubic_ang	247.83
PM7_Electron_Affinity_ev	1.732
PM7_Ionization_Energy_ev	9.844
PM7_Energy_Gap_ev	8.112
PM7_Global_Hardness_ev	4.056
PM7_Global_Softness_ev	0.2465483234714004
PM7_Chemical_Potential_ev	-5.788
PM7_Electronigativity_ev	5.788
PM7_Back_Donation_Energy_ev	-1.014
PM7_Electrophilicity_ev	4.129800788954635
OPENEYE_Name	2-hydroxyanthracene-9,10-dione
SMILES	c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)O
Canonical_SMILES	Oc1ccc2c(c1)C(=O)c1c(C2=O)cccc1
InChI	1/C14H8O3/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7,15H
InChI_3D	1S/C14H8O3/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7,15H
AuxInfo	1/0/N:1,2,3,4,6,5,7,12,8,9,10,11,13,14,17,15,16/rA:25nCCCCCCCCCCCCCCOOOHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s7d10;s6d7;s8s10;s9s11;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s17;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;5.2158,.0003,0;4.3415,1.5149,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;2.6028,-1.4989,0;2.5985,2.5123,0;6.0817,1.5078,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;5.6486,-.2501,0;4.3406,2.0149,0;6.0821,2.0078,0;
Duplicates	ChEBI37482
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37482.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37482.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37482.sdf