CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179262 (95276)

Formula C₈H₁₀O₂

MW 138.17

InChIKey LKVFCSWBKOVHAH-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 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 1.7909

PSA 29.46

MR 39.764

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.29343

PM7_Total_Energy_ev -1707.86712

PM7_Electronic_Energy_ev -8154.04396

PM7_Dipole_Debye 1.24951

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.613

PM7_LUMO_Energy_ev -0.07

PM7_COSMO_Area_square_ang 178.89

PM7_COSMO_Volue_cubic_ang 172.88

PM7_Electron_Affinity_ev 0.07

PM7_Ionization_Energy_ev 8.613

PM7_Energy_Gap_ev 8.543

PM7_Global_Hardness_ev 4.2715

PM7_Global_Softness_ev 0.23410979749502517

PM7_Chemical_Potential_ev -4.3415

PM7_Electronigativity_ev 4.3415

PM7_Back_Donation_Energy_ev -1.067875

PM7_Electrophilicity_ev 2.206323569003863

OPENEYE_Name 4-ethoxyphenol

SMILES c1cc(ccc1O)OCC

Canonical_SMILES CCOc1ccc(cc1)O

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

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

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9,10/E:(3,4)(5,6)/rA:20nCCCCCCCCOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5;s6s8;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;-1.7321,4.0104,0;-.866,3.5104,0;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;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;.433,-1.25,0;

Duplicates ChEBI179262

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179262.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179262.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179262.sdf

Formula	C₈H₁₀O₂
MW	138.17
InChIKey	LKVFCSWBKOVHAH-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	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	1.7909
PSA	29.46
MR	39.764
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.29343
PM7_Total_Energy_ev	-1707.86712
PM7_Electronic_Energy_ev	-8154.04396
PM7_Dipole_Debye	1.24951
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.613
PM7_LUMO_Energy_ev	-0.07
PM7_COSMO_Area_square_ang	178.89
PM7_COSMO_Volue_cubic_ang	172.88
PM7_Electron_Affinity_ev	0.07
PM7_Ionization_Energy_ev	8.613
PM7_Energy_Gap_ev	8.543
PM7_Global_Hardness_ev	4.2715
PM7_Global_Softness_ev	0.23410979749502517
PM7_Chemical_Potential_ev	-4.3415
PM7_Electronigativity_ev	4.3415
PM7_Back_Donation_Energy_ev	-1.067875
PM7_Electrophilicity_ev	2.206323569003863
OPENEYE_Name	4-ethoxyphenol
SMILES	c1cc(ccc1O)OCC
Canonical_SMILES	CCOc1ccc(cc1)O
InChI	1/C8H10O2/c1-2-10-8-5-3-7(9)4-6-8/h3-6,9H,2H2,1H3
InChI_3D	1S/C8H10O2/c1-2-10-8-5-3-7(9)4-6-8/h3-6,9H,2H2,1H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9,10/E:(3,4)(5,6)/rA:20nCCCCCCCCOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5;s6s8;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;-1.7321,4.0104,0;-.866,3.5104,0;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;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;.433,-1.25,0;
Duplicates	ChEBI179262
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179262.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179262.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179262.sdf