CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4579 (1823)

Formula C₁₄H₁₄O₂

MW 214.26

InChIKey LDBYHULIXFIJAZ-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 -55.13413

PM7_Total_Energy_ev -2499.2345

PM7_Electronic_Energy_ev -14906.92109

PM7_Dipole_Debye 1.35673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.265

PM7_LUMO_Energy_ev -0.031

PM7_COSMO_Area_square_ang 256.29

PM7_COSMO_Volue_cubic_ang 272.09

PM7_Electron_Affinity_ev 0.031

PM7_Ionization_Energy_ev 9.265

PM7_Energy_Gap_ev 9.234

PM7_Global_Hardness_ev 4.617

PM7_Global_Softness_ev 0.21659085986571366

PM7_Chemical_Potential_ev -4.648

PM7_Electronigativity_ev 4.648

PM7_Back_Donation_Energy_ev -1.15425

PM7_Electrophilicity_ev 2.3396040719081657

OPENEYE_Name 5-(2-phenylethyl)benzene-1,3-diol

SMILES c1ccc(cc1)CCc2cc(cc(c2)O)O

Canonical_SMILES Oc1cc(CCc2ccccc2)cc(c1)O

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

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

AuxInfo 1/0/N:1,2,3,4,5,13,14,6,7,8,9,10,11,12,15,16/E:(2,3)(4,5)(8,9)(13,14)(15,16)/rA:30nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;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;-.8675,1.5027,0;.8675,1.5027,0;.8653,5.5117,0;-.8698,5.5143,0;-.0001,7.0156,0;0,2.0104,0;0,5.0104,0;.8697,6.5117,0;-.8743,6.5194,0;0,3.0104,0;0,4.0104,0;1.7372,7.0092,0;-1.7396,7.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,5.261,0;-1.3024,5.2636,0;.0021,7.5156,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;1.7386,7.5092,0;-2.1729,6.7713,0;

Duplicates ChEBI4579

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4579.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4579.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4579.sdf

Formula	C₁₄H₁₄O₂
MW	214.26
InChIKey	LDBYHULIXFIJAZ-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	-55.13413
PM7_Total_Energy_ev	-2499.2345
PM7_Electronic_Energy_ev	-14906.92109
PM7_Dipole_Debye	1.35673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.265
PM7_LUMO_Energy_ev	-0.031
PM7_COSMO_Area_square_ang	256.29
PM7_COSMO_Volue_cubic_ang	272.09
PM7_Electron_Affinity_ev	0.031
PM7_Ionization_Energy_ev	9.265
PM7_Energy_Gap_ev	9.234
PM7_Global_Hardness_ev	4.617
PM7_Global_Softness_ev	0.21659085986571366
PM7_Chemical_Potential_ev	-4.648
PM7_Electronigativity_ev	4.648
PM7_Back_Donation_Energy_ev	-1.15425
PM7_Electrophilicity_ev	2.3396040719081657
OPENEYE_Name	5-(2-phenylethyl)benzene-1,3-diol
SMILES	c1ccc(cc1)CCc2cc(cc(c2)O)O
Canonical_SMILES	Oc1cc(CCc2ccccc2)cc(c1)O
InChI	1/C14H14O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10,15-16H,6-7H2
InChI_3D	1S/C14H14O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10,15-16H,6-7H2
AuxInfo	1/0/N:1,2,3,4,5,13,14,6,7,8,9,10,11,12,15,16/E:(2,3)(4,5)(8,9)(13,14)(15,16)/rA:30nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;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;-.8675,1.5027,0;.8675,1.5027,0;.8653,5.5117,0;-.8698,5.5143,0;-.0001,7.0156,0;0,2.0104,0;0,5.0104,0;.8697,6.5117,0;-.8743,6.5194,0;0,3.0104,0;0,4.0104,0;1.7372,7.0092,0;-1.7396,7.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,5.261,0;-1.3024,5.2636,0;.0021,7.5156,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;1.7386,7.5092,0;-2.1729,6.7713,0;
Duplicates	ChEBI4579
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4579.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4579.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4579.sdf