CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15342 (4899)

Formula C₁₂H₆O₂

MW 182.18

InChIKey AFPRJLBZLPBTPZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 22

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 1.91

logP 2.2188

PSA 34.14

MR 52.609

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.84664

PM7_Total_Energy_ev -2143.93316

PM7_Electronic_Energy_ev -11607.78845

PM7_Dipole_Debye 5.80475

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.504

PM7_LUMO_Energy_ev -1.695

PM7_COSMO_Area_square_ang 195.55

PM7_COSMO_Volue_cubic_ang 204.11

PM7_Electron_Affinity_ev 1.695

PM7_Ionization_Energy_ev 9.504

PM7_Energy_Gap_ev 7.809

PM7_Global_Hardness_ev 3.9045

PM7_Global_Softness_ev 0.25611473940325263

PM7_Chemical_Potential_ev -5.5995

PM7_Electronigativity_ev 5.5995

PM7_Back_Donation_Energy_ev -0.976125

PM7_Electrophilicity_ev 4.015162024587015

OPENEYE_Name acenaphthylene-1,2-dione

SMILES c1cc2cccc3c2c(c1)C(=O)C3=O

Canonical_SMILES O=C1C(=O)c2c3c1cccc3ccc2

InChI 1/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H

InChI_3D 1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H

AuxInfo 1/0/N:1,2,3,4,5,6,7,9,10,8,11,12,13,14/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)/rA:20nCCCCCCCCCCCCOOHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;s9;s10s11;d11;d12;s1;s2;s3;s4;s5;s6;/rC:;3.4805,-.0074,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5184,0;2.6132,1.498,0;.8761,2.5245,0;2.6262,2.5061,0;.1746,3.2372,0;3.3415,3.2049,0;-.4326,-.2506,0;3.9121,-.2598,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4337,1.2576,0;3.9176,1.2517,0;

Duplicates ChEBI15342

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15342.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15342.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15342.sdf

Formula	C₁₂H₆O₂
MW	182.18
InChIKey	AFPRJLBZLPBTPZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	22
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	1.91
logP	2.2188
PSA	34.14
MR	52.609
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.84664
PM7_Total_Energy_ev	-2143.93316
PM7_Electronic_Energy_ev	-11607.78845
PM7_Dipole_Debye	5.80475
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.504
PM7_LUMO_Energy_ev	-1.695
PM7_COSMO_Area_square_ang	195.55
PM7_COSMO_Volue_cubic_ang	204.11
PM7_Electron_Affinity_ev	1.695
PM7_Ionization_Energy_ev	9.504
PM7_Energy_Gap_ev	7.809
PM7_Global_Hardness_ev	3.9045
PM7_Global_Softness_ev	0.25611473940325263
PM7_Chemical_Potential_ev	-5.5995
PM7_Electronigativity_ev	5.5995
PM7_Back_Donation_Energy_ev	-0.976125
PM7_Electrophilicity_ev	4.015162024587015
OPENEYE_Name	acenaphthylene-1,2-dione
SMILES	c1cc2cccc3c2c(c1)C(=O)C3=O
Canonical_SMILES	O=C1C(=O)c2c3c1cccc3ccc2
InChI	1/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H
InChI_3D	1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H
AuxInfo	1/0/N:1,2,3,4,5,6,7,9,10,8,11,12,13,14/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)/rA:20nCCCCCCCCCCCCOOHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;s9;s10s11;d11;d12;s1;s2;s3;s4;s5;s6;/rC:;3.4805,-.0074,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5184,0;2.6132,1.498,0;.8761,2.5245,0;2.6262,2.5061,0;.1746,3.2372,0;3.3415,3.2049,0;-.4326,-.2506,0;3.9121,-.2598,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4337,1.2576,0;3.9176,1.2517,0;
Duplicates	ChEBI15342
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15342.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15342.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15342.sdf