CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28877 (8467)

Formula C₁₄H₈O₃

MW 224.22

InChIKey BTLXPCBPYBNQNR-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 2.17

logP 2.1676

PSA 54.37

MR 61.772

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.69853

PM7_Total_Energy_ev -2712.91941

PM7_Electronic_Energy_ev -16270.73222

PM7_Dipole_Debye 1.70895

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.642

PM7_LUMO_Energy_ev -1.888

PM7_COSMO_Area_square_ang 227.38

PM7_COSMO_Volue_cubic_ang 243.91

PM7_Electron_Affinity_ev 1.888

PM7_Ionization_Energy_ev 9.642

PM7_Energy_Gap_ev 7.754

PM7_Global_Hardness_ev 3.877

PM7_Global_Softness_ev 0.25793139025019346

PM7_Chemical_Potential_ev -5.765

PM7_Electronigativity_ev 5.765

PM7_Back_Donation_Energy_ev -0.96925

PM7_Electrophilicity_ev 4.286203894763993

OPENEYE_Name 1-hydroxyanthracene-9,10-dione

SMILES c1ccc2c(c1)C(=O)c3cccc(c3C2=O)O

Canonical_SMILES Oc1cccc2c1C(=O)c1ccccc1C2=O

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,12,11,13,14,17,15,16/rA:25nCCCCCCCCCCCCCCOOOHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d10;d7s11;s8s10;s9s11;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s17;/rC:;0,1.0056,0;5.2158,.0003,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;5.2154,1.0084,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;2.6028,-1.4989,0;2.5985,2.5123,0;4.3398,2.5149,0;-.4327,-.2506,0;-.4337,1.2543,0;5.6486,-.2501,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;5.6486,1.2581,0;3.9063,2.7641,0;

Duplicates ChEBI28877

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28877.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28877.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28877.sdf

Formula	C₁₄H₈O₃
MW	224.22
InChIKey	BTLXPCBPYBNQNR-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	2.17
logP	2.1676
PSA	54.37
MR	61.772
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.69853
PM7_Total_Energy_ev	-2712.91941
PM7_Electronic_Energy_ev	-16270.73222
PM7_Dipole_Debye	1.70895
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.642
PM7_LUMO_Energy_ev	-1.888
PM7_COSMO_Area_square_ang	227.38
PM7_COSMO_Volue_cubic_ang	243.91
PM7_Electron_Affinity_ev	1.888
PM7_Ionization_Energy_ev	9.642
PM7_Energy_Gap_ev	7.754
PM7_Global_Hardness_ev	3.877
PM7_Global_Softness_ev	0.25793139025019346
PM7_Chemical_Potential_ev	-5.765
PM7_Electronigativity_ev	5.765
PM7_Back_Donation_Energy_ev	-0.96925
PM7_Electrophilicity_ev	4.286203894763993
OPENEYE_Name	1-hydroxyanthracene-9,10-dione
SMILES	c1ccc2c(c1)C(=O)c3cccc(c3C2=O)O
Canonical_SMILES	Oc1cccc2c1C(=O)c1ccccc1C2=O
InChI	1/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H
InChI_3D	1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,12,11,13,14,17,15,16/rA:25nCCCCCCCCCCCCCCOOOHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d10;d7s11;s8s10;s9s11;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s17;/rC:;0,1.0056,0;5.2158,.0003,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;5.2154,1.0084,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;2.6028,-1.4989,0;2.5985,2.5123,0;4.3398,2.5149,0;-.4327,-.2506,0;-.4337,1.2543,0;5.6486,-.2501,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;5.6486,1.2581,0;3.9063,2.7641,0;
Duplicates	ChEBI28877
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28877.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28877.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28877.sdf