CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15794 (5181)

Formula C₁₀H₆O₃

MW 174.16

InChIKey KQPYUDDGWXQXHS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 20

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 1.05

logP 1.3274

PSA 54.37

MR 46.266

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.59533

PM7_Total_Energy_ev -2194.29577

PM7_Electronic_Energy_ev -11197.52251

PM7_Dipole_Debye 0.71701

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.801

PM7_LUMO_Energy_ev -2.108

PM7_COSMO_Area_square_ang 184.29

PM7_COSMO_Volue_cubic_ang 189.3

PM7_Electron_Affinity_ev 2.108

PM7_Ionization_Energy_ev 9.801

PM7_Energy_Gap_ev 7.693

PM7_Global_Hardness_ev 3.8465

PM7_Global_Softness_ev 0.2599766021058105

PM7_Chemical_Potential_ev -5.9545

PM7_Electronigativity_ev 5.9545

PM7_Back_Donation_Energy_ev -0.961625

PM7_Electrophilicity_ev 4.608874333809957

OPENEYE_Name 5-hydroxynaphthalene-1,4-dione

SMILES c1cc2c(c(c1)O)C(=O)C=CC2=O

Canonical_SMILES O=C1C=CC(=O)c2c1c(O)ccc2

InChI 1/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H

InChI_3D 1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H

AuxInfo 1/0/N:1,2,3,7,8,4,9,6,10,5,11,13,12/rA:19nCCCCCCCCCCOOOHHHHHH/rB:d1;s1;s2;d4;d3s5;;d7;s4s7;s5s8;d9;d10;s6;s1;s2;s3;s7;s8;s13;/rC:;.8679,-.4978,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.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;.8679,2.5135,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;3.9078,-.2479,0;3.9064,1.258,0;.4349,2.7635,0;

Duplicates ChEBI15794

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15794.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15794.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15794.sdf

Formula	C₁₀H₆O₃
MW	174.16
InChIKey	KQPYUDDGWXQXHS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	20
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	1.05
logP	1.3274
PSA	54.37
MR	46.266
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.59533
PM7_Total_Energy_ev	-2194.29577
PM7_Electronic_Energy_ev	-11197.52251
PM7_Dipole_Debye	0.71701
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.801
PM7_LUMO_Energy_ev	-2.108
PM7_COSMO_Area_square_ang	184.29
PM7_COSMO_Volue_cubic_ang	189.3
PM7_Electron_Affinity_ev	2.108
PM7_Ionization_Energy_ev	9.801
PM7_Energy_Gap_ev	7.693
PM7_Global_Hardness_ev	3.8465
PM7_Global_Softness_ev	0.2599766021058105
PM7_Chemical_Potential_ev	-5.9545
PM7_Electronigativity_ev	5.9545
PM7_Back_Donation_Energy_ev	-0.961625
PM7_Electrophilicity_ev	4.608874333809957
OPENEYE_Name	5-hydroxynaphthalene-1,4-dione
SMILES	c1cc2c(c(c1)O)C(=O)C=CC2=O
Canonical_SMILES	O=C1C=CC(=O)c2c1c(O)ccc2
InChI	1/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H
InChI_3D	1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H
AuxInfo	1/0/N:1,2,3,7,8,4,9,6,10,5,11,13,12/rA:19nCCCCCCCCCCOOOHHHHHH/rB:d1;s1;s2;d4;d3s5;;d7;s4s7;s5s8;d9;d10;s6;s1;s2;s3;s7;s8;s13;/rC:;.8679,-.4978,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.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;.8679,2.5135,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;3.9078,-.2479,0;3.9064,1.258,0;.4349,2.7635,0;
Duplicates	ChEBI15794
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15794.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15794.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15794.sdf