CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34055 (10636)

Formula C₁₀H₆O₂

MW 158.16

InChIKey KETQAJRQOHHATG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 1.4652

PSA 34.14

MR 44.8135

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.48671

PM7_Total_Energy_ev -1898.56774

PM7_Electronic_Energy_ev -9381.40959

PM7_Dipole_Debye 5.54299

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.916

PM7_LUMO_Energy_ev -1.782

PM7_COSMO_Area_square_ang 179.42

PM7_COSMO_Volue_cubic_ang 182.32

PM7_Electron_Affinity_ev 1.782

PM7_Ionization_Energy_ev 9.916

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -5.849

PM7_Electronigativity_ev 5.849

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 4.205901278583722

OPENEYE_Name naphthalene-1,2-dione

SMILES c1ccc2c(c1)C=CC(=O)C2=O

Canonical_SMILES O=C1C=Cc2c(C1=O)cccc2

InChI 1/C10H6O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H

InChI_3D 1S/C10H6O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H

AuxInfo 1/0/N:1,2,3,4,7,8,5,6,10,9,12,11/rA:18nCCCCCCCCCCOOHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s6;s8s9;d9;d10;s1;s2;s3;s4;s7;s8;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;2.5985,2.5124,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;

Duplicates ChEBI34055

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34055.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34055.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34055.sdf

Formula	C₁₀H₆O₂
MW	158.16
InChIKey	KETQAJRQOHHATG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	1.4652
PSA	34.14
MR	44.8135
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.48671
PM7_Total_Energy_ev	-1898.56774
PM7_Electronic_Energy_ev	-9381.40959
PM7_Dipole_Debye	5.54299
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.916
PM7_LUMO_Energy_ev	-1.782
PM7_COSMO_Area_square_ang	179.42
PM7_COSMO_Volue_cubic_ang	182.32
PM7_Electron_Affinity_ev	1.782
PM7_Ionization_Energy_ev	9.916
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-5.849
PM7_Electronigativity_ev	5.849
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	4.205901278583722
OPENEYE_Name	naphthalene-1,2-dione
SMILES	c1ccc2c(c1)C=CC(=O)C2=O
Canonical_SMILES	O=C1C=Cc2c(C1=O)cccc2
InChI	1/C10H6O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H
InChI_3D	1S/C10H6O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H
AuxInfo	1/0/N:1,2,3,4,7,8,5,6,10,9,12,11/rA:18nCCCCCCCCCCOOHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s6;s8s9;d9;d10;s1;s2;s3;s4;s7;s8;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;2.5985,2.5124,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;
Duplicates	ChEBI34055
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34055.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34055.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34055.sdf