CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34332 (10869)

Formula C₈H₁₀O

MW 122.17

InChIKey HMNKTRSOROOSPP-UHFFFAOYNA-N

Entry_Date 2023-11-01

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 -35.72601

PM7_Total_Energy_ev -1413.07779

PM7_Electronic_Energy_ev -6755.08009

PM7_Dipole_Debye 1.96341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.15

PM7_LUMO_Energy_ev 0.122

PM7_COSMO_Area_square_ang 166.27

PM7_COSMO_Volue_cubic_ang 163.23

PM7_Electron_Affinity_ev -0.122

PM7_Ionization_Energy_ev 9.15

PM7_Energy_Gap_ev 9.272

PM7_Global_Hardness_ev 4.636

PM7_Global_Softness_ev 0.21570319240724764

PM7_Chemical_Potential_ev -4.514

PM7_Electronigativity_ev 4.514

PM7_Back_Donation_Energy_ev -1.159

PM7_Electrophilicity_ev 2.197605263157895

OPENEYE_Name 3-ethylphenol

SMILES c1cc(cc(c1)O)CC

Canonical_SMILES CCc1cccc(c1)O

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

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

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9/rA:19nCCCCCCCCOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5s7;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5981,-.505,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;1.4822,-.4364,0;1.9834,.4289,0;-.433,3.2604,0;

Duplicates ChEBI34332

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34332.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34332.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34332.sdf

Formula	C₈H₁₀O
MW	122.17
InChIKey	HMNKTRSOROOSPP-UHFFFAOYNA-N
Entry_Date	2023-11-01
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	-35.72601
PM7_Total_Energy_ev	-1413.07779
PM7_Electronic_Energy_ev	-6755.08009
PM7_Dipole_Debye	1.96341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.15
PM7_LUMO_Energy_ev	0.122
PM7_COSMO_Area_square_ang	166.27
PM7_COSMO_Volue_cubic_ang	163.23
PM7_Electron_Affinity_ev	-0.122
PM7_Ionization_Energy_ev	9.15
PM7_Energy_Gap_ev	9.272
PM7_Global_Hardness_ev	4.636
PM7_Global_Softness_ev	0.21570319240724764
PM7_Chemical_Potential_ev	-4.514
PM7_Electronigativity_ev	4.514
PM7_Back_Donation_Energy_ev	-1.159
PM7_Electrophilicity_ev	2.197605263157895
OPENEYE_Name	3-ethylphenol
SMILES	c1cc(cc(c1)O)CC
Canonical_SMILES	CCc1cccc(c1)O
InChI	1/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3
InChI_3D	1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9/rA:19nCCCCCCCCOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5s7;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5981,-.505,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;1.4822,-.4364,0;1.9834,.4289,0;-.433,3.2604,0;
Duplicates	ChEBI34332
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34332.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34332.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34332.sdf