CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34338 (10873)

Formula C₁₂H₁₀O

MW 170.21

InChIKey UBXYXCRCOKCZIT-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 1.79919

PM7_Total_Energy_ev -1903.78341

PM7_Electronic_Energy_ev -10428.462

PM7_Dipole_Debye 1.50224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.175

PM7_LUMO_Energy_ev -0.343

PM7_COSMO_Area_square_ang 207.64

PM7_COSMO_Volue_cubic_ang 212.54

PM7_Electron_Affinity_ev 0.343

PM7_Ionization_Energy_ev 9.175

PM7_Energy_Gap_ev 8.832

PM7_Global_Hardness_ev 4.416

PM7_Global_Softness_ev 0.22644927536231885

PM7_Chemical_Potential_ev -4.759

PM7_Electronigativity_ev 4.759

PM7_Back_Donation_Energy_ev -1.104

PM7_Electrophilicity_ev 2.5643207653985507

OPENEYE_Name 3-phenylphenol

SMILES c1ccc(cc1)c2cccc(c2)O

Canonical_SMILES Oc1cccc(c1)c1ccccc1

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(2,3)(5,6)/rA:23nCCCCCCCCCCCCOHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9s10;d8s9;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8697,4.5117,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,3.5117,0;.0001,5.0156,0;.8698,3.5143,0;0,2.0104,0;0,3.0104,0;.8743,4.5194,0;1.7396,5.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3034,4.7604,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,3.261,0;-.0021,5.5156,0;1.3024,3.2636,0;1.7388,5.5207,0;

Duplicates ChEBI34338

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34338.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34338.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34338.sdf

Formula	C₁₂H₁₀O
MW	170.21
InChIKey	UBXYXCRCOKCZIT-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	1.79919
PM7_Total_Energy_ev	-1903.78341
PM7_Electronic_Energy_ev	-10428.462
PM7_Dipole_Debye	1.50224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.175
PM7_LUMO_Energy_ev	-0.343
PM7_COSMO_Area_square_ang	207.64
PM7_COSMO_Volue_cubic_ang	212.54
PM7_Electron_Affinity_ev	0.343
PM7_Ionization_Energy_ev	9.175
PM7_Energy_Gap_ev	8.832
PM7_Global_Hardness_ev	4.416
PM7_Global_Softness_ev	0.22644927536231885
PM7_Chemical_Potential_ev	-4.759
PM7_Electronigativity_ev	4.759
PM7_Back_Donation_Energy_ev	-1.104
PM7_Electrophilicity_ev	2.5643207653985507
OPENEYE_Name	3-phenylphenol
SMILES	c1ccc(cc1)c2cccc(c2)O
Canonical_SMILES	Oc1cccc(c1)c1ccccc1
InChI	1/C12H10O/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9,13H
InChI_3D	1S/C12H10O/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9,13H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(2,3)(5,6)/rA:23nCCCCCCCCCCCCOHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9s10;d8s9;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8697,4.5117,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,3.5117,0;.0001,5.0156,0;.8698,3.5143,0;0,2.0104,0;0,3.0104,0;.8743,4.5194,0;1.7396,5.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3034,4.7604,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,3.261,0;-.0021,5.5156,0;1.3024,3.2636,0;1.7388,5.5207,0;
Duplicates	ChEBI34338
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34338.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34338.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34338.sdf