CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27418 (7588)

Formula C₁₀H₆O₂

MW 158.16

InChIKey FRASJONUBLZVQX-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 1.6218

PSA 34.14

MR 44.243

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.37129

PM7_Total_Energy_ev -1898.77802

PM7_Electronic_Energy_ev -9424.92472

PM7_Dipole_Debye 1.44876

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.427

PM7_LUMO_Energy_ev -1.883

PM7_COSMO_Area_square_ang 178.2

PM7_COSMO_Volue_cubic_ang 181.49

PM7_Electron_Affinity_ev 1.883

PM7_Ionization_Energy_ev 10.427

PM7_Energy_Gap_ev 8.544

PM7_Global_Hardness_ev 4.272

PM7_Global_Softness_ev 0.2340823970037453

PM7_Chemical_Potential_ev -6.155

PM7_Electronigativity_ev 6.155

PM7_Back_Donation_Energy_ev -1.068

PM7_Electrophilicity_ev 4.433991690074906

OPENEYE_Name naphthalene-1,4-dione

SMILES c1ccc2c(c1)C(=O)C=CC2=O

Canonical_SMILES O=C1C=CC(=O)c2c1cccc2

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

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

AuxInfo 1/0/N:1,2,3,4,7,8,5,6,9,10,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:18nCCCCCCCCCCOOHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s5s7;s6s8;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;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;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;3.9064,1.258,0;

Duplicates ChEBI27418

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27418.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27418.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27418.sdf

Formula	C₁₀H₆O₂
MW	158.16
InChIKey	FRASJONUBLZVQX-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	1.6218
PSA	34.14
MR	44.243
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.37129
PM7_Total_Energy_ev	-1898.77802
PM7_Electronic_Energy_ev	-9424.92472
PM7_Dipole_Debye	1.44876
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.427
PM7_LUMO_Energy_ev	-1.883
PM7_COSMO_Area_square_ang	178.2
PM7_COSMO_Volue_cubic_ang	181.49
PM7_Electron_Affinity_ev	1.883
PM7_Ionization_Energy_ev	10.427
PM7_Energy_Gap_ev	8.544
PM7_Global_Hardness_ev	4.272
PM7_Global_Softness_ev	0.2340823970037453
PM7_Chemical_Potential_ev	-6.155
PM7_Electronigativity_ev	6.155
PM7_Back_Donation_Energy_ev	-1.068
PM7_Electrophilicity_ev	4.433991690074906
OPENEYE_Name	naphthalene-1,4-dione
SMILES	c1ccc2c(c1)C(=O)C=CC2=O
Canonical_SMILES	O=C1C=CC(=O)c2c1cccc2
InChI	1/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H
InChI_3D	1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H
AuxInfo	1/0/N:1,2,3,4,7,8,5,6,9,10,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:18nCCCCCCCCCCOOHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s5s7;s6s8;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;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;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;3.9064,1.258,0;
Duplicates	ChEBI27418
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27418.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27418.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27418.sdf