CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3682 (1435)

Formula C₁₄H₈O₄

MW 240.21

InChIKey QBPFLULOKWLNNW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 1.8732

PSA 74.6

MR 63.795

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.76445

PM7_Total_Energy_ev -3008.43921

PM7_Electronic_Energy_ev -18384.34475

PM7_Dipole_Debye 1.24972

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.698

PM7_LUMO_Energy_ev -2.065

PM7_COSMO_Area_square_ang 233.26

PM7_COSMO_Volue_cubic_ang 252.18

PM7_Electron_Affinity_ev 2.065

PM7_Ionization_Energy_ev 9.698

PM7_Energy_Gap_ev 7.633

PM7_Global_Hardness_ev 3.8165

PM7_Global_Softness_ev 0.26202017555351764

PM7_Chemical_Potential_ev -5.8815

PM7_Electronigativity_ev 5.8815

PM7_Back_Donation_Energy_ev -0.954125

PM7_Electrophilicity_ev 4.531906491549849

OPENEYE_Name 1,8-dihydroxyanthracene-9,10-dione

SMILES c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2=O

Canonical_SMILES Oc1cccc2c1C(=O)c1c(C2=O)cccc1O

InChI 1/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H

InChI_3D 1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,11,12,9,10,13,14,17,18,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/rA:26nCCCCCCCCCCCCCCOOOOHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d7;d8;d5s9;d6s10;s7s8;s9s10;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s17;s18;/rC:;5.2158,.0003,0;.8679,-.4978,0;4.3422,-.5013,0;0,1.0056,0;5.2154,1.0084,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;.8679,1.5134,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;2.6029,-1.4989,0;2.5985,2.5123,0;.8679,2.5134,0;4.3398,2.5149,0;-.4327,-.2506,0;5.6486,-.2501,0;.8677,-.9978,0;4.3417,-1.0013,0;-.4337,1.2543,0;5.6486,1.2581,0;.4349,2.7634,0;3.9063,2.7641,0;

Duplicates ChEBI3682

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3682.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3682.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3682.sdf

Formula	C₁₄H₈O₄
MW	240.21
InChIKey	QBPFLULOKWLNNW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	1.8732
PSA	74.6
MR	63.795
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.76445
PM7_Total_Energy_ev	-3008.43921
PM7_Electronic_Energy_ev	-18384.34475
PM7_Dipole_Debye	1.24972
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.698
PM7_LUMO_Energy_ev	-2.065
PM7_COSMO_Area_square_ang	233.26
PM7_COSMO_Volue_cubic_ang	252.18
PM7_Electron_Affinity_ev	2.065
PM7_Ionization_Energy_ev	9.698
PM7_Energy_Gap_ev	7.633
PM7_Global_Hardness_ev	3.8165
PM7_Global_Softness_ev	0.26202017555351764
PM7_Chemical_Potential_ev	-5.8815
PM7_Electronigativity_ev	5.8815
PM7_Back_Donation_Energy_ev	-0.954125
PM7_Electrophilicity_ev	4.531906491549849
OPENEYE_Name	1,8-dihydroxyanthracene-9,10-dione
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2=O
Canonical_SMILES	Oc1cccc2c1C(=O)c1c(C2=O)cccc1O
InChI	1/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H
InChI_3D	1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,11,12,9,10,13,14,17,18,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/rA:26nCCCCCCCCCCCCCCOOOOHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d7;d8;d5s9;d6s10;s7s8;s9s10;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s17;s18;/rC:;5.2158,.0003,0;.8679,-.4978,0;4.3422,-.5013,0;0,1.0056,0;5.2154,1.0084,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;.8679,1.5134,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;2.6029,-1.4989,0;2.5985,2.5123,0;.8679,2.5134,0;4.3398,2.5149,0;-.4327,-.2506,0;5.6486,-.2501,0;.8677,-.9978,0;4.3417,-1.0013,0;-.4337,1.2543,0;5.6486,1.2581,0;.4349,2.7634,0;3.9063,2.7641,0;
Duplicates	ChEBI3682
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3682.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3682.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3682.sdf