CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6568 (2907)

Formula C₁₄H₁₄O₂

MW 214.26

InChIKey ILEYXPCRQKRNIJ-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 -53.35475

PM7_Total_Energy_ev -2499.15907

PM7_Electronic_Energy_ev -14797.29584

PM7_Dipole_Debye 1.7941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.115

PM7_LUMO_Energy_ev -0.058

PM7_COSMO_Area_square_ang 256.03

PM7_COSMO_Volue_cubic_ang 271.38

PM7_Electron_Affinity_ev 0.058

PM7_Ionization_Energy_ev 9.115

PM7_Energy_Gap_ev 9.057

PM7_Global_Hardness_ev 4.5285

PM7_Global_Softness_ev 0.2208236722976703

PM7_Chemical_Potential_ev -4.5865

PM7_Electronigativity_ev 4.5865

PM7_Back_Donation_Energy_ev -1.132125

PM7_Electrophilicity_ev 2.3226214254168047

OPENEYE_Name 3-[2-(4-hydroxyphenyl)ethyl]phenol

SMILES c1cc(cc(c1)O)CCc2ccc(cc2)O

Canonical_SMILES Oc1ccc(cc1)CCc1cccc(c1)O

InChI 1/C14H14O2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-3,6-10,15-16H,4-5H2

InChI_3D 1S/C14H14O2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-3,6-10,15-16H,4-5H2

AuxInfo 1/0/N:1,2,5,13,14,3,4,6,7,8,9,10,11,12,15,16/E:(6,7)(8,9)/rA:30nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;s6d7;d5s8;s9;s10s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;/rC:-.8675,.4975,0;;4.3287,-.505,0;3.459,-2.0063,0;-.8675,1.5027,0;5.1985,-1.0089,0;4.3288,-2.5102,0;.8675,1.5027,0;3.4634,-1.0063,0;.8675,.4975,0;5.203,-2.014,0;0,2.0104,0;2.5981,-.505,0;1.7328,-.0038,0;6.0683,-2.5152,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;4.3287,-.005,0;3.0253,-2.255,0;-1.3012,1.7514,0;5.6312,-.7582,0;4.3266,-3.0101,0;1.3012,1.7514,0;2.3475,-.9377,0;2.8487,-.0724,0;1.9834,.4289,0;1.4822,-.4364,0;6.5017,-2.2659,0;-.433,3.2604,0;

Duplicates ChEBI6568

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6568.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6568.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6568.sdf

Formula	C₁₄H₁₄O₂
MW	214.26
InChIKey	ILEYXPCRQKRNIJ-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	-53.35475
PM7_Total_Energy_ev	-2499.15907
PM7_Electronic_Energy_ev	-14797.29584
PM7_Dipole_Debye	1.7941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.115
PM7_LUMO_Energy_ev	-0.058
PM7_COSMO_Area_square_ang	256.03
PM7_COSMO_Volue_cubic_ang	271.38
PM7_Electron_Affinity_ev	0.058
PM7_Ionization_Energy_ev	9.115
PM7_Energy_Gap_ev	9.057
PM7_Global_Hardness_ev	4.5285
PM7_Global_Softness_ev	0.2208236722976703
PM7_Chemical_Potential_ev	-4.5865
PM7_Electronigativity_ev	4.5865
PM7_Back_Donation_Energy_ev	-1.132125
PM7_Electrophilicity_ev	2.3226214254168047
OPENEYE_Name	3-[2-(4-hydroxyphenyl)ethyl]phenol
SMILES	c1cc(cc(c1)O)CCc2ccc(cc2)O
Canonical_SMILES	Oc1ccc(cc1)CCc1cccc(c1)O
InChI	1/C14H14O2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-3,6-10,15-16H,4-5H2
InChI_3D	1S/C14H14O2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-3,6-10,15-16H,4-5H2
AuxInfo	1/0/N:1,2,5,13,14,3,4,6,7,8,9,10,11,12,15,16/E:(6,7)(8,9)/rA:30nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;s6d7;d5s8;s9;s10s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;/rC:-.8675,.4975,0;;4.3287,-.505,0;3.459,-2.0063,0;-.8675,1.5027,0;5.1985,-1.0089,0;4.3288,-2.5102,0;.8675,1.5027,0;3.4634,-1.0063,0;.8675,.4975,0;5.203,-2.014,0;0,2.0104,0;2.5981,-.505,0;1.7328,-.0038,0;6.0683,-2.5152,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;4.3287,-.005,0;3.0253,-2.255,0;-1.3012,1.7514,0;5.6312,-.7582,0;4.3266,-3.0101,0;1.3012,1.7514,0;2.3475,-.9377,0;2.8487,-.0724,0;1.9834,.4289,0;1.4822,-.4364,0;6.5017,-2.2659,0;-.433,3.2604,0;
Duplicates	ChEBI6568
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6568.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6568.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6568.sdf