CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34029 (10619)

Formula C₁₄H₁₄O₂

MW 214.26

InChIKey HCNHNBLSNVSJTJ-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 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 2.56

logP 3.2496

PSA 40.46

MR 64.748

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.42063

PM7_Total_Energy_ev -2498.99064

PM7_Electronic_Energy_ev -15326.26837

PM7_Dipole_Debye 2.4988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.989

PM7_LUMO_Energy_ev 0.02

PM7_COSMO_Area_square_ang 249.13

PM7_COSMO_Volue_cubic_ang 269.34

PM7_Electron_Affinity_ev -0.02

PM7_Ionization_Energy_ev 8.989

PM7_Energy_Gap_ev 9.009

PM7_Global_Hardness_ev 4.5045

PM7_Global_Softness_ev 0.22200022200022201

PM7_Chemical_Potential_ev -4.4845

PM7_Electronigativity_ev 4.4845

PM7_Back_Donation_Energy_ev -1.126125

PM7_Electrophilicity_ev 2.2322944000444

OPENEYE_Name 4-[1-(4-hydroxyphenyl)ethyl]phenol

SMILES c1cc(ccc1C(c2ccc(cc2)O)C)O

Canonical_SMILES CC(c1ccc(cc1)O)c1ccc(cc1)O

InChI 1/C14H14O2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-10,15-16H,1H3

InChI_3D 1S/C14H14O2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-10,15-16H,1H3

AuxInfo 1/0/N:13,1,2,3,4,5,6,7,8,14,9,10,11,12,15,16/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(15,16)/rA:30nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9s10s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.9975,0;-.8675,-3.9975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-5.0027,0;-.8675,-5.0027,0;;0,-3.5,0;0,2.0104,0;0,-5.5104,0;1,-1.75,0;0,-1.75,0;0,3.0104,0;0,-6.5104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-3.7469,0;-1.3001,-3.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-5.2514,0;-1.3012,-5.2514,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;-.5,-1.75,0;-.433,3.2604,0;.433,-6.7604,0;

Duplicates ChEBI34029

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34029.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34029.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34029.sdf

Formula	C₁₄H₁₄O₂
MW	214.26
InChIKey	HCNHNBLSNVSJTJ-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	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	2.56
logP	3.2496
PSA	40.46
MR	64.748
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.42063
PM7_Total_Energy_ev	-2498.99064
PM7_Electronic_Energy_ev	-15326.26837
PM7_Dipole_Debye	2.4988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.989
PM7_LUMO_Energy_ev	0.02
PM7_COSMO_Area_square_ang	249.13
PM7_COSMO_Volue_cubic_ang	269.34
PM7_Electron_Affinity_ev	-0.02
PM7_Ionization_Energy_ev	8.989
PM7_Energy_Gap_ev	9.009
PM7_Global_Hardness_ev	4.5045
PM7_Global_Softness_ev	0.22200022200022201
PM7_Chemical_Potential_ev	-4.4845
PM7_Electronigativity_ev	4.4845
PM7_Back_Donation_Energy_ev	-1.126125
PM7_Electrophilicity_ev	2.2322944000444
OPENEYE_Name	4-[1-(4-hydroxyphenyl)ethyl]phenol
SMILES	c1cc(ccc1C(c2ccc(cc2)O)C)O
Canonical_SMILES	CC(c1ccc(cc1)O)c1ccc(cc1)O
InChI	1/C14H14O2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-10,15-16H,1H3
InChI_3D	1S/C14H14O2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-10,15-16H,1H3
AuxInfo	1/0/N:13,1,2,3,4,5,6,7,8,14,9,10,11,12,15,16/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(15,16)/rA:30nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9s10s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.9975,0;-.8675,-3.9975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-5.0027,0;-.8675,-5.0027,0;;0,-3.5,0;0,2.0104,0;0,-5.5104,0;1,-1.75,0;0,-1.75,0;0,3.0104,0;0,-6.5104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-3.7469,0;-1.3001,-3.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-5.2514,0;-1.3012,-5.2514,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;-.5,-1.75,0;-.433,3.2604,0;.433,-6.7604,0;
Duplicates	ChEBI34029
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34029.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34029.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34029.sdf