CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179260 (95274)

Formula C₈H₁₀O₂

MW 138.17

InChIKey HFLGBNBLMBSXEM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

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 1.07

logP 1.6602

PSA 40.46

MR 40.261

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.01432

PM7_Total_Energy_ev -1708.19308

PM7_Electronic_Energy_ev -8256.53311

PM7_Dipole_Debye 2.47802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.725

PM7_LUMO_Energy_ev -0.061

PM7_COSMO_Area_square_ang 175.77

PM7_COSMO_Volue_cubic_ang 173.7

PM7_Electron_Affinity_ev 0.061

PM7_Ionization_Energy_ev 8.725

PM7_Energy_Gap_ev 8.664

PM7_Global_Hardness_ev 4.332

PM7_Global_Softness_ev 0.23084025854108955

PM7_Chemical_Potential_ev -4.393

PM7_Electronigativity_ev 4.393

PM7_Back_Donation_Energy_ev -1.083

PM7_Electrophilicity_ev 2.2274294783010156

OPENEYE_Name 4-ethylbenzene-1,2-diol

SMILES c1cc(c(cc1CC)O)O

Canonical_SMILES CCc1ccc(c(c1)O)O

InChI 1/C8H10O2/c1-2-6-3-4-7(9)8(10)5-6/h3-5,9-10H,2H2,1H3

InChI_3D 1S/C8H10O2/c1-2-6-3-4-7(9)8(10)5-6/h3-5,9-10H,2H2,1H3

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9,10/rA:20nCCCCCCCCOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4s7;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s9;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.2315,-.8691,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.6642,-1.1197,0;.7989,-.6184,0;.9809,-1.3017,0;2.1654,-.2544,0;1.9834,.4289,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI179260

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179260.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179260.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179260.sdf

Formula	C₈H₁₀O₂
MW	138.17
InChIKey	HFLGBNBLMBSXEM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
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	1.07
logP	1.6602
PSA	40.46
MR	40.261
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.01432
PM7_Total_Energy_ev	-1708.19308
PM7_Electronic_Energy_ev	-8256.53311
PM7_Dipole_Debye	2.47802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.725
PM7_LUMO_Energy_ev	-0.061
PM7_COSMO_Area_square_ang	175.77
PM7_COSMO_Volue_cubic_ang	173.7
PM7_Electron_Affinity_ev	0.061
PM7_Ionization_Energy_ev	8.725
PM7_Energy_Gap_ev	8.664
PM7_Global_Hardness_ev	4.332
PM7_Global_Softness_ev	0.23084025854108955
PM7_Chemical_Potential_ev	-4.393
PM7_Electronigativity_ev	4.393
PM7_Back_Donation_Energy_ev	-1.083
PM7_Electrophilicity_ev	2.2274294783010156
OPENEYE_Name	4-ethylbenzene-1,2-diol
SMILES	c1cc(c(cc1CC)O)O
Canonical_SMILES	CCc1ccc(c(c1)O)O
InChI	1/C8H10O2/c1-2-6-3-4-7(9)8(10)5-6/h3-5,9-10H,2H2,1H3
InChI_3D	1S/C8H10O2/c1-2-6-3-4-7(9)8(10)5-6/h3-5,9-10H,2H2,1H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9,10/rA:20nCCCCCCCCOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4s7;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s9;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.2315,-.8691,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.6642,-1.1197,0;.7989,-.6184,0;.9809,-1.3017,0;2.1654,-.2544,0;1.9834,.4289,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI179260
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179260.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179260.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179260.sdf