CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34575 (11078)

Formula C₁₃H₁₂O₂

MW 200.24

InChIKey PXKLMJQFEQBVLD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 2.6886

PSA 40.46

MR 59.941

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.73142

PM7_Total_Energy_ev -2349.12142

PM7_Electronic_Energy_ev -13507.55483

PM7_Dipole_Debye 2.6328

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.031

PM7_LUMO_Energy_ev -0.013

PM7_COSMO_Area_square_ang 235.6

PM7_COSMO_Volue_cubic_ang 249.09

PM7_Electron_Affinity_ev 0.013

PM7_Ionization_Energy_ev 9.031

PM7_Energy_Gap_ev 9.018

PM7_Global_Hardness_ev 4.509

PM7_Global_Softness_ev 0.22177866489243736

PM7_Chemical_Potential_ev -4.522

PM7_Electronigativity_ev 4.522

PM7_Back_Donation_Energy_ev -1.12725

PM7_Electrophilicity_ev 2.2675187402971835

OPENEYE_Name 4-[(4-hydroxyphenyl)methyl]phenol

SMILES c1cc(ccc1Cc2ccc(cc2)O)O

Canonical_SMILES Oc1ccc(cc1)Cc1ccc(cc1)O

InChI 1/C13H12O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8,14-15H,9H2

InChI_3D 1S/C13H12O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8,14-15H,9H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,13,9,10,11,12,14,15/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(14,15)/rA:27nCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-2.4975,0;-.8675,-2.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-3.5027,0;-.8675,-3.5027,0;;0,-2,0;0,2.0104,0;0,-4.0104,0;0,-1,0;0,3.0104,0;0,-5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-2.2469,0;-1.3001,-2.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-3.7514,0;-1.3012,-3.7514,0;.5,-1,0;-.5,-1,0;-.433,3.2604,0;.433,-5.2604,0;

Duplicates ChEBI34575

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34575.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34575.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34575.sdf

Formula	C₁₃H₁₂O₂
MW	200.24
InChIKey	PXKLMJQFEQBVLD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	2.6886
PSA	40.46
MR	59.941
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.73142
PM7_Total_Energy_ev	-2349.12142
PM7_Electronic_Energy_ev	-13507.55483
PM7_Dipole_Debye	2.6328
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.031
PM7_LUMO_Energy_ev	-0.013
PM7_COSMO_Area_square_ang	235.6
PM7_COSMO_Volue_cubic_ang	249.09
PM7_Electron_Affinity_ev	0.013
PM7_Ionization_Energy_ev	9.031
PM7_Energy_Gap_ev	9.018
PM7_Global_Hardness_ev	4.509
PM7_Global_Softness_ev	0.22177866489243736
PM7_Chemical_Potential_ev	-4.522
PM7_Electronigativity_ev	4.522
PM7_Back_Donation_Energy_ev	-1.12725
PM7_Electrophilicity_ev	2.2675187402971835
OPENEYE_Name	4-[(4-hydroxyphenyl)methyl]phenol
SMILES	c1cc(ccc1Cc2ccc(cc2)O)O
Canonical_SMILES	Oc1ccc(cc1)Cc1ccc(cc1)O
InChI	1/C13H12O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8,14-15H,9H2
InChI_3D	1S/C13H12O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8,14-15H,9H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,13,9,10,11,12,14,15/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(14,15)/rA:27nCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-2.4975,0;-.8675,-2.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-3.5027,0;-.8675,-3.5027,0;;0,-2,0;0,2.0104,0;0,-4.0104,0;0,-1,0;0,3.0104,0;0,-5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-2.2469,0;-1.3001,-2.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-3.7514,0;-1.3012,-3.7514,0;.5,-1,0;-.5,-1,0;-.433,3.2604,0;.433,-5.2604,0;
Duplicates	ChEBI34575
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34575.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34575.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34575.sdf