CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17043 (6099)

Formula C₁₂H₁₀O

MW 170.21

InChIKey LLEMOWNGBBNAJR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 3.0592

PSA 20.23

MR 53.901

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.53572

PM7_Total_Energy_ev -1903.69832

PM7_Electronic_Energy_ev -10602.44162

PM7_Dipole_Debye 1.43837

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.228

PM7_LUMO_Energy_ev -0.061

PM7_COSMO_Area_square_ang 206.92

PM7_COSMO_Volue_cubic_ang 214.74

PM7_Electron_Affinity_ev 0.061

PM7_Ionization_Energy_ev 9.228

PM7_Energy_Gap_ev 9.167

PM7_Global_Hardness_ev 4.5835

PM7_Global_Softness_ev 0.21817388458601505

PM7_Chemical_Potential_ev -4.6445

PM7_Electronigativity_ev 4.6445

PM7_Back_Donation_Energy_ev -1.145875

PM7_Electrophilicity_ev 2.353155912512272

OPENEYE_Name 2-phenylphenol

SMILES c1ccc(cc1)c2ccccc2O

Canonical_SMILES Oc1ccccc1c1ccccc1

InChI 1/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H

InChI_3D 1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(2,3)(6,7)/rA:23nCCCCCCCCCCCCOHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8s10;d9s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,4.5105,0;-.0089,5.0155,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,3.5104,0;.8631,4.5155,0;0,2.0104,0;0,3.0104,0;.872,3.5104,0;1.7395,3.013,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,4.7592,0;-.0111,5.5155,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,3.2598,0;1.2946,4.7681,0;2.1717,3.2642,0;

Duplicates ChEBI17043

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17043.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17043.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17043.sdf

Formula	C₁₂H₁₀O
MW	170.21
InChIKey	LLEMOWNGBBNAJR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	3.0592
PSA	20.23
MR	53.901
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.53572
PM7_Total_Energy_ev	-1903.69832
PM7_Electronic_Energy_ev	-10602.44162
PM7_Dipole_Debye	1.43837
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.228
PM7_LUMO_Energy_ev	-0.061
PM7_COSMO_Area_square_ang	206.92
PM7_COSMO_Volue_cubic_ang	214.74
PM7_Electron_Affinity_ev	0.061
PM7_Ionization_Energy_ev	9.228
PM7_Energy_Gap_ev	9.167
PM7_Global_Hardness_ev	4.5835
PM7_Global_Softness_ev	0.21817388458601505
PM7_Chemical_Potential_ev	-4.6445
PM7_Electronigativity_ev	4.6445
PM7_Back_Donation_Energy_ev	-1.145875
PM7_Electrophilicity_ev	2.353155912512272
OPENEYE_Name	2-phenylphenol
SMILES	c1ccc(cc1)c2ccccc2O
Canonical_SMILES	Oc1ccccc1c1ccccc1
InChI	1/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H
InChI_3D	1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(2,3)(6,7)/rA:23nCCCCCCCCCCCCOHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8s10;d9s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,4.5105,0;-.0089,5.0155,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,3.5104,0;.8631,4.5155,0;0,2.0104,0;0,3.0104,0;.872,3.5104,0;1.7395,3.013,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,4.7592,0;-.0111,5.5155,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,3.2598,0;1.2946,4.7681,0;2.1717,3.2642,0;
Duplicates	ChEBI17043
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17043.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17043.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17043.sdf