CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34366 (10896)

Formula C₁₄H₁₄O₂

MW 214.26

InChIKey URFNSYWAGGETFK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 2

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 2.22

logP 2.883

PSA 40.46

MR 64.748

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.72246

PM7_Total_Energy_ev -2499.13367

PM7_Electronic_Energy_ev -14734.92988

PM7_Dipole_Debye 2.52021

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.01

PM7_LUMO_Energy_ev -0.029

PM7_COSMO_Area_square_ang 256.39

PM7_COSMO_Volue_cubic_ang 272.62

PM7_Electron_Affinity_ev 0.029

PM7_Ionization_Energy_ev 9.01

PM7_Energy_Gap_ev 8.981

PM7_Global_Hardness_ev 4.4905

PM7_Global_Softness_ev 0.2226923505177597

PM7_Chemical_Potential_ev -4.5195

PM7_Electronigativity_ev 4.5195

PM7_Back_Donation_Energy_ev -1.122625

PM7_Electrophilicity_ev 2.2743436421333927

OPENEYE_Name 4-[2-(4-hydroxyphenyl)ethyl]phenol

SMILES c1cc(ccc1CCc2ccc(cc2)O)O

Canonical_SMILES Oc1ccc(cc1)CCc1ccc(cc1)O

InChI 1/C14H14O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10,15-16H,1-2H2

InChI_3D 1S/C14H14O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10,15-16H,1-2H2

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/rA:30nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.4975,0;-.8675,-3.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-4.5027,0;-.8675,-4.5027,0;;0,-3,0;0,2.0104,0;0,-5.0104,0;0,-1,0;0,-2,0;0,3.0104,0;0,-6.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-3.2469,0;-1.3001,-3.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-4.7514,0;-1.3012,-4.7514,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;-.433,3.2604,0;.433,-6.2604,0;

Duplicates ChEBI34366

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34366.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34366.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34366.sdf

Formula	C₁₄H₁₄O₂
MW	214.26
InChIKey	URFNSYWAGGETFK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	2
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	2.22
logP	2.883
PSA	40.46
MR	64.748
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.72246
PM7_Total_Energy_ev	-2499.13367
PM7_Electronic_Energy_ev	-14734.92988
PM7_Dipole_Debye	2.52021
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.01
PM7_LUMO_Energy_ev	-0.029
PM7_COSMO_Area_square_ang	256.39
PM7_COSMO_Volue_cubic_ang	272.62
PM7_Electron_Affinity_ev	0.029
PM7_Ionization_Energy_ev	9.01
PM7_Energy_Gap_ev	8.981
PM7_Global_Hardness_ev	4.4905
PM7_Global_Softness_ev	0.2226923505177597
PM7_Chemical_Potential_ev	-4.5195
PM7_Electronigativity_ev	4.5195
PM7_Back_Donation_Energy_ev	-1.122625
PM7_Electrophilicity_ev	2.2743436421333927
OPENEYE_Name	4-[2-(4-hydroxyphenyl)ethyl]phenol
SMILES	c1cc(ccc1CCc2ccc(cc2)O)O
Canonical_SMILES	Oc1ccc(cc1)CCc1ccc(cc1)O
InChI	1/C14H14O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10,15-16H,1-2H2
InChI_3D	1S/C14H14O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10,15-16H,1-2H2
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/rA:30nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.4975,0;-.8675,-3.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-4.5027,0;-.8675,-4.5027,0;;0,-3,0;0,2.0104,0;0,-5.0104,0;0,-1,0;0,-2,0;0,3.0104,0;0,-6.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-3.2469,0;-1.3001,-3.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-4.7514,0;-1.3012,-4.7514,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;-.433,3.2604,0;.433,-6.2604,0;
Duplicates	ChEBI34366
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34366.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34366.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34366.sdf