CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34287 (10831)

Formula C₁₂H₈O₂

MW 184.19

InChIKey HGIDRHWWNZRUEP-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 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 3.2916

PSA 33.37

MR 55.743

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.6339

PM7_Total_Energy_ev -2171.43811

PM7_Electronic_Energy_ev -11956.19862

PM7_Dipole_Debye 1.81028

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.888

PM7_LUMO_Energy_ev -0.826

PM7_COSMO_Area_square_ang 204.74

PM7_COSMO_Volue_cubic_ang 209.87

PM7_Electron_Affinity_ev 0.826

PM7_Ionization_Energy_ev 8.888

PM7_Energy_Gap_ev 8.062

PM7_Global_Hardness_ev 4.031

PM7_Global_Softness_ev 0.24807740014884644

PM7_Chemical_Potential_ev -4.857

PM7_Electronigativity_ev 4.857

PM7_Back_Donation_Energy_ev -1.00775

PM7_Electrophilicity_ev 2.9261286281319774

OPENEYE_Name dibenzofuran-2-ol

SMILES c1ccc2c(c1)c3cc(ccc3o2)O

Canonical_SMILES Oc1ccc2c(c1)c1ccccc1o2

InChI 1/C12H8O2/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7,13H

InChI_3D 1S/C12H8O2/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7,13H

AuxInfo 1/0/N:1,2,3,4,6,5,7,12,8,9,10,11,14,13/rA:22nCCCCCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7s8;d4s8;s5d9;s6d7;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;4.2719,.7349,0;4.9434,-.0258,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;4.6229,-.9863,0;2.4666,1.122,0;5.2851,-1.7356,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;4.4295,1.2094,0;5.4334,.0738,0;3.4721,-1.6603,0;5.7752,-1.6362,0;

Duplicates ChEBI34287

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34287.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34287.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34287.sdf

Formula	C₁₂H₈O₂
MW	184.19
InChIKey	HGIDRHWWNZRUEP-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	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	3.2916
PSA	33.37
MR	55.743
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.6339
PM7_Total_Energy_ev	-2171.43811
PM7_Electronic_Energy_ev	-11956.19862
PM7_Dipole_Debye	1.81028
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.888
PM7_LUMO_Energy_ev	-0.826
PM7_COSMO_Area_square_ang	204.74
PM7_COSMO_Volue_cubic_ang	209.87
PM7_Electron_Affinity_ev	0.826
PM7_Ionization_Energy_ev	8.888
PM7_Energy_Gap_ev	8.062
PM7_Global_Hardness_ev	4.031
PM7_Global_Softness_ev	0.24807740014884644
PM7_Chemical_Potential_ev	-4.857
PM7_Electronigativity_ev	4.857
PM7_Back_Donation_Energy_ev	-1.00775
PM7_Electrophilicity_ev	2.9261286281319774
OPENEYE_Name	dibenzofuran-2-ol
SMILES	c1ccc2c(c1)c3cc(ccc3o2)O
Canonical_SMILES	Oc1ccc2c(c1)c1ccccc1o2
InChI	1/C12H8O2/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7,13H
InChI_3D	1S/C12H8O2/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7,13H
AuxInfo	1/0/N:1,2,3,4,6,5,7,12,8,9,10,11,14,13/rA:22nCCCCCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7s8;d4s8;s5d9;s6d7;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;4.2719,.7349,0;4.9434,-.0258,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;4.6229,-.9863,0;2.4666,1.122,0;5.2851,-1.7356,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;4.4295,1.2094,0;5.4334,.0738,0;3.4721,-1.6603,0;5.7752,-1.6362,0;
Duplicates	ChEBI34287
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34287.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34287.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34287.sdf