CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28891 (8478)

Formula C₁₂H₈O₂

MW 184.19

InChIKey NFBOHOGPQUYFRF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 3.5846

PSA 18.46

MR 53.032

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.8095

PM7_Total_Energy_ev -2171.27131

PM7_Electronic_Energy_ev -12129.37022

PM7_Dipole_Debye 0.00108

PM7_Point_Group D2h

PM7_HOMO_Energy_ev -8.514

PM7_LUMO_Energy_ev -0.311

PM7_COSMO_Area_square_ang 203.04

PM7_COSMO_Volue_cubic_ang 207.99

PM7_Electron_Affinity_ev 0.311

PM7_Ionization_Energy_ev 8.514

PM7_Energy_Gap_ev 8.203

PM7_Global_Hardness_ev 4.1015

PM7_Global_Softness_ev 0.2438132390588809

PM7_Chemical_Potential_ev -4.4125

PM7_Electronigativity_ev 4.4125

PM7_Back_Donation_Energy_ev -1.025375

PM7_Electrophilicity_ev 2.373540930147507

OPENEYE_Name dibenzo-p-dioxin

SMILES c1ccc2c(c1)Oc3ccccc3O2

Canonical_SMILES c1ccc2c(c1)Oc1c(O2)cccc1

InChI 1/C12H8O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H

InChI_3D 1S/C12H8O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)/rA:22nCCCCCCCCCCCCOOHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9s11;s10s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;0,1.0056,0;5.2158,.0003,0;5.2154,1.0084,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;4.3415,1.5149,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;2.6038,-.4989,0;2.6012,1.5123,0;-.4327,-.2506,0;-.4337,1.2543,0;5.6486,-.2501,0;5.6486,1.2581,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;4.3406,2.0149,0;

Duplicates ChEBI28891

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28891.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28891.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28891.sdf

Formula	C₁₂H₈O₂
MW	184.19
InChIKey	NFBOHOGPQUYFRF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	3.5846
PSA	18.46
MR	53.032
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.8095
PM7_Total_Energy_ev	-2171.27131
PM7_Electronic_Energy_ev	-12129.37022
PM7_Dipole_Debye	0.00108
PM7_Point_Group	D2h
PM7_HOMO_Energy_ev	-8.514
PM7_LUMO_Energy_ev	-0.311
PM7_COSMO_Area_square_ang	203.04
PM7_COSMO_Volue_cubic_ang	207.99
PM7_Electron_Affinity_ev	0.311
PM7_Ionization_Energy_ev	8.514
PM7_Energy_Gap_ev	8.203
PM7_Global_Hardness_ev	4.1015
PM7_Global_Softness_ev	0.2438132390588809
PM7_Chemical_Potential_ev	-4.4125
PM7_Electronigativity_ev	4.4125
PM7_Back_Donation_Energy_ev	-1.025375
PM7_Electrophilicity_ev	2.373540930147507
OPENEYE_Name	dibenzo-p-dioxin
SMILES	c1ccc2c(c1)Oc3ccccc3O2
Canonical_SMILES	c1ccc2c(c1)Oc1c(O2)cccc1
InChI	1/C12H8O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H
InChI_3D	1S/C12H8O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)/rA:22nCCCCCCCCCCCCOOHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9s11;s10s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;0,1.0056,0;5.2158,.0003,0;5.2154,1.0084,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;4.3415,1.5149,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;2.6038,-.4989,0;2.6012,1.5123,0;-.4327,-.2506,0;-.4337,1.2543,0;5.6486,-.2501,0;5.6486,1.2581,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;4.3406,2.0149,0;
Duplicates	ChEBI28891
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28891.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28891.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28891.sdf