CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108475 (9071)

Formula C₈H₁₀O

MW 122.17

InChIKey HXDOZKJGKXYMEW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 1.9546

PSA 20.23

MR 38.238

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.93104

PM7_Total_Energy_ev -1413.04491

PM7_Electronic_Energy_ev -6730.30926

PM7_Dipole_Debye 1.61348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.008

PM7_LUMO_Energy_ev 0.071

PM7_COSMO_Area_square_ang 166.66

PM7_COSMO_Volue_cubic_ang 163.08

PM7_Electron_Affinity_ev -0.071

PM7_Ionization_Energy_ev 9.008

PM7_Energy_Gap_ev 9.079

PM7_Global_Hardness_ev 4.5395

PM7_Global_Softness_ev 0.22028857803722876

PM7_Chemical_Potential_ev -4.4685

PM7_Electronigativity_ev 4.4685

PM7_Back_Donation_Energy_ev -1.134875

PM7_Electrophilicity_ev 2.1993052373609427

OPENEYE_Name 4-ethylphenol

SMILES c1cc(ccc1CC)O

Canonical_SMILES CCc1ccc(cc1)O

InChI 1/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3

InChI_3D 1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9/E:(3,4)(5,6)/rA:19nCCCCCCCCOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-2,0;-.5,-2,0;0,-2.5,0;-.5,-1,0;.5,-1,0;-.433,3.2604,0;

Duplicates CHEMBL108475

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108475.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108475.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108475.sdf

Formula	C₈H₁₀O
MW	122.17
InChIKey	HXDOZKJGKXYMEW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	1.9546
PSA	20.23
MR	38.238
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.93104
PM7_Total_Energy_ev	-1413.04491
PM7_Electronic_Energy_ev	-6730.30926
PM7_Dipole_Debye	1.61348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.008
PM7_LUMO_Energy_ev	0.071
PM7_COSMO_Area_square_ang	166.66
PM7_COSMO_Volue_cubic_ang	163.08
PM7_Electron_Affinity_ev	-0.071
PM7_Ionization_Energy_ev	9.008
PM7_Energy_Gap_ev	9.079
PM7_Global_Hardness_ev	4.5395
PM7_Global_Softness_ev	0.22028857803722876
PM7_Chemical_Potential_ev	-4.4685
PM7_Electronigativity_ev	4.4685
PM7_Back_Donation_Energy_ev	-1.134875
PM7_Electrophilicity_ev	2.1993052373609427
OPENEYE_Name	4-ethylphenol
SMILES	c1cc(ccc1CC)O
Canonical_SMILES	CCc1ccc(cc1)O
InChI	1/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3
InChI_3D	1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9/E:(3,4)(5,6)/rA:19nCCCCCCCCOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-2,0;-.5,-2,0;0,-2.5,0;-.5,-1,0;.5,-1,0;-.433,3.2604,0;
Duplicates	CHEMBL108475
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108475.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108475.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108475.sdf