CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37487 (12085)

Formula C₁₄H₈O₄

MW 240.21

InChIKey GUEIZVNYDFNHJU-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 -109.1185

PM7_Total_Energy_ev -3008.35372

PM7_Electronic_Energy_ev -18375.94504

PM7_Dipole_Debye 2.7893

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.197

PM7_LUMO_Energy_ev -2.085

PM7_COSMO_Area_square_ang 233.63

PM7_COSMO_Volue_cubic_ang 251.04

PM7_Electron_Affinity_ev 2.085

PM7_Ionization_Energy_ev 9.197

PM7_Energy_Gap_ev 7.112

PM7_Global_Hardness_ev 3.556

PM7_Global_Softness_ev 0.281214848143982

PM7_Chemical_Potential_ev -5.641

PM7_Electronigativity_ev 5.641

PM7_Back_Donation_Energy_ev -0.889

PM7_Electrophilicity_ev 4.474252109111361

OPENEYE_Name 1,4-dihydroxyanthracene-9,10-dione

SMILES c1ccc2c(c1)C(=O)c3c(c(ccc3O)O)C2=O

Canonical_SMILES Oc1ccc(c2c1C(=O)c1ccccc1C2=O)O

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

InChI_3D 1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/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;s1;s2;;d5;d3;d4s7;;s9;s5d9;s6d10;s7s9;s8s10;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s17;s18;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;5.2158,.0003,0;5.2154,1.0084,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;4.3422,-.5013,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;2.6028,-1.4989,0;2.5985,2.5123,0;4.3412,-1.5013,0;4.3398,2.5149,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;5.6486,-.2501,0;5.6486,1.2581,0;4.7739,-1.7517,0;3.9063,2.7641,0;

Duplicates ChEBI37487

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37487.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37487.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37487.sdf

Formula	C₁₄H₈O₄
MW	240.21
InChIKey	GUEIZVNYDFNHJU-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	-109.1185
PM7_Total_Energy_ev	-3008.35372
PM7_Electronic_Energy_ev	-18375.94504
PM7_Dipole_Debye	2.7893
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.197
PM7_LUMO_Energy_ev	-2.085
PM7_COSMO_Area_square_ang	233.63
PM7_COSMO_Volue_cubic_ang	251.04
PM7_Electron_Affinity_ev	2.085
PM7_Ionization_Energy_ev	9.197
PM7_Energy_Gap_ev	7.112
PM7_Global_Hardness_ev	3.556
PM7_Global_Softness_ev	0.281214848143982
PM7_Chemical_Potential_ev	-5.641
PM7_Electronigativity_ev	5.641
PM7_Back_Donation_Energy_ev	-0.889
PM7_Electrophilicity_ev	4.474252109111361
OPENEYE_Name	1,4-dihydroxyanthracene-9,10-dione
SMILES	c1ccc2c(c1)C(=O)c3c(c(ccc3O)O)C2=O
Canonical_SMILES	Oc1ccc(c2c1C(=O)c1ccccc1C2=O)O
InChI	1/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H
InChI_3D	1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/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;s1;s2;;d5;d3;d4s7;;s9;s5d9;s6d10;s7s9;s8s10;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s17;s18;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;5.2158,.0003,0;5.2154,1.0084,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;4.3422,-.5013,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;2.6028,-1.4989,0;2.5985,2.5123,0;4.3412,-1.5013,0;4.3398,2.5149,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;5.6486,-.2501,0;5.6486,1.2581,0;4.7739,-1.7517,0;3.9063,2.7641,0;
Duplicates	ChEBI37487
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37487.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37487.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37487.sdf