CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17036 (6092)

Formula C₁₂H₆O₄

MW 214.18

InChIKey OEZWQQMRIGCJRU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 1.851

PSA 60.42

MR 57.642

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.87104

PM7_Total_Energy_ev -2733.7092

PM7_Electronic_Energy_ev -15017.37929

PM7_Dipole_Debye 6.39432

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.616

PM7_LUMO_Energy_ev -2.024

PM7_COSMO_Area_square_ang 217.97

PM7_COSMO_Volue_cubic_ang 226.51

PM7_Electron_Affinity_ev 2.024

PM7_Ionization_Energy_ev 9.616

PM7_Energy_Gap_ev 7.592

PM7_Global_Hardness_ev 3.796

PM7_Global_Softness_ev 0.26343519494204426

PM7_Chemical_Potential_ev -5.82

PM7_Electronigativity_ev 5.82

PM7_Back_Donation_Energy_ev -0.949

PM7_Electrophilicity_ev 4.46159114857745

OPENEYE_Name dibenzo-p-dioxin-2,3-dione

SMILES c1ccc2c(c1)oc-3cc(=O)c(=O)cc3o2

Canonical_SMILES O=c1cc2oc3ccccc3oc2cc1=O

InChI 1/C12H6O4/c13-7-5-11-12(6-8(7)14)16-10-4-2-1-3-9(10)15-11/h1-6H

InChI_3D 1S/C12H6O4/c13-7-5-11-12(6-8(7)14)16-10-4-2-1-3-9(10)15-11/h1-6H

AuxInfo 1/0/N:1,2,3,4,7,8,11,12,5,6,9,10,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:22nCCCCCCCCCCCCOOOOHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8s9;s7;s8s11;d11;d12;s5s9;s6s10;s1;s2;s3;s4;s7;s8;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;1.7371,0,0;1.7358,1.0056,0;4.3422,-.5013,0;4.3415,1.5149,0;3.4738,-.0003,0;3.4735,1.0078,0;5.2158,.0003,0;5.2154,1.0084,0;6.0813,-.5006,0;6.0817,1.5078,0;2.6038,-.4989,0;2.6012,1.5123,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;4.3406,2.0149,0;

Duplicates ChEBI17036

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17036.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17036.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17036.sdf

Formula	C₁₂H₆O₄
MW	214.18
InChIKey	OEZWQQMRIGCJRU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	1.851
PSA	60.42
MR	57.642
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.87104
PM7_Total_Energy_ev	-2733.7092
PM7_Electronic_Energy_ev	-15017.37929
PM7_Dipole_Debye	6.39432
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.616
PM7_LUMO_Energy_ev	-2.024
PM7_COSMO_Area_square_ang	217.97
PM7_COSMO_Volue_cubic_ang	226.51
PM7_Electron_Affinity_ev	2.024
PM7_Ionization_Energy_ev	9.616
PM7_Energy_Gap_ev	7.592
PM7_Global_Hardness_ev	3.796
PM7_Global_Softness_ev	0.26343519494204426
PM7_Chemical_Potential_ev	-5.82
PM7_Electronigativity_ev	5.82
PM7_Back_Donation_Energy_ev	-0.949
PM7_Electrophilicity_ev	4.46159114857745
OPENEYE_Name	dibenzo-p-dioxin-2,3-dione
SMILES	c1ccc2c(c1)oc-3cc(=O)c(=O)cc3o2
Canonical_SMILES	O=c1cc2oc3ccccc3oc2cc1=O
InChI	1/C12H6O4/c13-7-5-11-12(6-8(7)14)16-10-4-2-1-3-9(10)15-11/h1-6H
InChI_3D	1S/C12H6O4/c13-7-5-11-12(6-8(7)14)16-10-4-2-1-3-9(10)15-11/h1-6H
AuxInfo	1/0/N:1,2,3,4,7,8,11,12,5,6,9,10,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:22nCCCCCCCCCCCCOOOOHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8s9;s7;s8s11;d11;d12;s5s9;s6s10;s1;s2;s3;s4;s7;s8;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;1.7371,0,0;1.7358,1.0056,0;4.3422,-.5013,0;4.3415,1.5149,0;3.4738,-.0003,0;3.4735,1.0078,0;5.2158,.0003,0;5.2154,1.0084,0;6.0813,-.5006,0;6.0817,1.5078,0;2.6038,-.4989,0;2.6012,1.5123,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;4.3406,2.0149,0;
Duplicates	ChEBI17036
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17036.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17036.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17036.sdf