CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28849 (8446)

Formula C₁₀H₆O₄

MW 190.16

InChIKey RQNVIKXOOKXAJQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 21

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 0.51

logP 1.033

PSA 74.6

MR 48.289

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.94868

PM7_Total_Energy_ev -2489.73303

PM7_Electronic_Energy_ev -13061.20993

PM7_Dipole_Debye 0.9361

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.376

PM7_LUMO_Energy_ev -2.319

PM7_COSMO_Area_square_ang 190.2

PM7_COSMO_Volue_cubic_ang 196.49

PM7_Electron_Affinity_ev 2.319

PM7_Ionization_Energy_ev 9.376

PM7_Energy_Gap_ev 7.057

PM7_Global_Hardness_ev 3.5285

PM7_Global_Softness_ev 0.28340654669122856

PM7_Chemical_Potential_ev -5.8475

PM7_Electronigativity_ev 5.8475

PM7_Back_Donation_Energy_ev -0.882125

PM7_Electrophilicity_ev 4.845296336970384

OPENEYE_Name 5,8-dihydroxynaphthalene-1,4-dione

SMILES c1cc(c2c(c1O)C(=O)C=CC2=O)O

Canonical_SMILES O=C1C=CC(=O)c2c1c(O)ccc2O

InChI 1/C10H6O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,11-12H

InChI_3D 1S/C10H6O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,11-12H

AuxInfo 1/0/N:1,2,7,8,5,6,9,10,3,4,13,14,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:20nCCCCCCCCCCOOOOHHHHHH/rB:d1;;s3;s1d3;s2d4;;d7;s3s7;s4s8;d9;d10;s5;s6;s1;s2;s7;s8;s13;s14;/rC:;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;2.6037,-1.4989,0;2.5985,2.5124,0;.8676,-1.4978,0;.8679,2.5135,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2479,0;3.9064,1.258,0;1.3005,-1.7479,0;.4349,2.7635,0;

Duplicates ChEBI28849

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28849.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28849.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28849.sdf

Formula	C₁₀H₆O₄
MW	190.16
InChIKey	RQNVIKXOOKXAJQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	21
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	0.51
logP	1.033
PSA	74.6
MR	48.289
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.94868
PM7_Total_Energy_ev	-2489.73303
PM7_Electronic_Energy_ev	-13061.20993
PM7_Dipole_Debye	0.9361
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.376
PM7_LUMO_Energy_ev	-2.319
PM7_COSMO_Area_square_ang	190.2
PM7_COSMO_Volue_cubic_ang	196.49
PM7_Electron_Affinity_ev	2.319
PM7_Ionization_Energy_ev	9.376
PM7_Energy_Gap_ev	7.057
PM7_Global_Hardness_ev	3.5285
PM7_Global_Softness_ev	0.28340654669122856
PM7_Chemical_Potential_ev	-5.8475
PM7_Electronigativity_ev	5.8475
PM7_Back_Donation_Energy_ev	-0.882125
PM7_Electrophilicity_ev	4.845296336970384
OPENEYE_Name	5,8-dihydroxynaphthalene-1,4-dione
SMILES	c1cc(c2c(c1O)C(=O)C=CC2=O)O
Canonical_SMILES	O=C1C=CC(=O)c2c1c(O)ccc2O
InChI	1/C10H6O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,11-12H
InChI_3D	1S/C10H6O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,11-12H
AuxInfo	1/0/N:1,2,7,8,5,6,9,10,3,4,13,14,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:20nCCCCCCCCCCOOOOHHHHHH/rB:d1;;s3;s1d3;s2d4;;d7;s3s7;s4s8;d9;d10;s5;s6;s1;s2;s7;s8;s13;s14;/rC:;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;2.6037,-1.4989,0;2.5985,2.5124,0;.8676,-1.4978,0;.8679,2.5135,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2479,0;3.9064,1.258,0;1.3005,-1.7479,0;.4349,2.7635,0;
Duplicates	ChEBI28849
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28849.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28849.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28849.sdf