CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37501 (12093)

Formula C₁₄H₈O₄

MW 240.21

InChIKey JPICKYUTICNNNJ-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 1.63

logP 1.8732

PSA 74.6

MR 63.795

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.9109

PM7_Total_Energy_ev -3008.4325

PM7_Electronic_Energy_ev -18352.61913

PM7_Dipole_Debye 0.00394

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -9.701

PM7_LUMO_Energy_ev -2.09

PM7_COSMO_Area_square_ang 233.54

PM7_COSMO_Volue_cubic_ang 251.84

PM7_Electron_Affinity_ev 2.09

PM7_Ionization_Energy_ev 9.701

PM7_Energy_Gap_ev 7.611

PM7_Global_Hardness_ev 3.8055

PM7_Global_Softness_ev 0.2627775587964788

PM7_Chemical_Potential_ev -5.8955

PM7_Electronigativity_ev 5.8955

PM7_Back_Donation_Energy_ev -0.951375

PM7_Electrophilicity_ev 4.56666932728945

OPENEYE_Name 1,5-dihydroxyanthracene-9,10-dione

SMILES c1cc2c(c(c1)O)C(=O)c3cccc(c3C2=O)O

Canonical_SMILES Oc1cccc2c1C(=O)c1cccc(c1C2=O)O

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

InChI_3D 1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/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)(13,14)(15,16)(17,18)/rA:26nCCCCCCCCCCCCCCOOOOHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d7;d8;d5s9;d6s10;s7s10;s8s9;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s17;s18;/rC:0,1.0056,0;5.2158,.0003,0;.8679,1.5134,0;4.3422,-.5013,0;;5.2154,1.0084,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;.8679,-.4978,0;4.3415,1.5149,0;2.6012,1.5123,0;2.6038,-.4989,0;2.5985,2.5123,0;2.6028,-1.4989,0;.8676,-1.4978,0;4.3398,2.5149,0;-.4337,1.2543,0;5.6486,-.2501,0;.8679,2.0134,0;4.3417,-1.0013,0;-.4327,-.2506,0;5.6486,1.2581,0;1.3005,-1.7479,0;3.9063,2.7641,0;

Duplicates ChEBI37501

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37501.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37501.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37501.sdf

Formula	C₁₄H₈O₄
MW	240.21
InChIKey	JPICKYUTICNNNJ-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	1.63
logP	1.8732
PSA	74.6
MR	63.795
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.9109
PM7_Total_Energy_ev	-3008.4325
PM7_Electronic_Energy_ev	-18352.61913
PM7_Dipole_Debye	0.00394
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-9.701
PM7_LUMO_Energy_ev	-2.09
PM7_COSMO_Area_square_ang	233.54
PM7_COSMO_Volue_cubic_ang	251.84
PM7_Electron_Affinity_ev	2.09
PM7_Ionization_Energy_ev	9.701
PM7_Energy_Gap_ev	7.611
PM7_Global_Hardness_ev	3.8055
PM7_Global_Softness_ev	0.2627775587964788
PM7_Chemical_Potential_ev	-5.8955
PM7_Electronigativity_ev	5.8955
PM7_Back_Donation_Energy_ev	-0.951375
PM7_Electrophilicity_ev	4.56666932728945
OPENEYE_Name	1,5-dihydroxyanthracene-9,10-dione
SMILES	c1cc2c(c(c1)O)C(=O)c3cccc(c3C2=O)O
Canonical_SMILES	Oc1cccc2c1C(=O)c1cccc(c1C2=O)O
InChI	1/C14H8O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6,15-16H
InChI_3D	1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/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)(13,14)(15,16)(17,18)/rA:26nCCCCCCCCCCCCCCOOOOHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d7;d8;d5s9;d6s10;s7s10;s8s9;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s17;s18;/rC:0,1.0056,0;5.2158,.0003,0;.8679,1.5134,0;4.3422,-.5013,0;;5.2154,1.0084,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;.8679,-.4978,0;4.3415,1.5149,0;2.6012,1.5123,0;2.6038,-.4989,0;2.5985,2.5123,0;2.6028,-1.4989,0;.8676,-1.4978,0;4.3398,2.5149,0;-.4337,1.2543,0;5.6486,-.2501,0;.8679,2.0134,0;4.3417,-1.0013,0;-.4327,-.2506,0;5.6486,1.2581,0;1.3005,-1.7479,0;3.9063,2.7641,0;
Duplicates	ChEBI37501
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37501.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37501.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37501.sdf