CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1879 (409)

Formula C₈H₁₀O₂

MW 138.17

InChIKey YCCILVSKPBXVIP-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 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.33

logP 0.927

PSA 40.46

MR 39.3998

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.12541

PM7_Total_Energy_ev -1708.11467

PM7_Electronic_Energy_ev -8158.9807

PM7_Dipole_Debye 3.11601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.002

PM7_LUMO_Energy_ev 0.124

PM7_COSMO_Area_square_ang 175.67

PM7_COSMO_Volue_cubic_ang 173.54

PM7_Electron_Affinity_ev -0.124

PM7_Ionization_Energy_ev 9.002

PM7_Energy_Gap_ev 9.126

PM7_Global_Hardness_ev 4.563

PM7_Global_Softness_ev 0.21915406530791146

PM7_Chemical_Potential_ev -4.439

PM7_Electronigativity_ev 4.439

PM7_Back_Donation_Energy_ev -1.14075

PM7_Electrophilicity_ev 2.1591848564540874

OPENEYE_Name 4-(2-hydroxyethyl)phenol

SMILES c1cc(ccc1CCO)O

Canonical_SMILES OCCc1ccc(cc1)O

InChI 1/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2

InChI_3D 1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2

AuxInfo 1/0/N:1,2,3,4,7,8,5,6,10,9/E:(1,2)(3,4)/rA:20nCCCCCCCCOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s6;s8;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-2,0;0,3.0104,0;0,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;-.433,3.2604,0;.433,-3.25,0;

Duplicates ChEBI1879

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1879.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1879.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1879.sdf

Formula	C₈H₁₀O₂
MW	138.17
InChIKey	YCCILVSKPBXVIP-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	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.33
logP	0.927
PSA	40.46
MR	39.3998
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.12541
PM7_Total_Energy_ev	-1708.11467
PM7_Electronic_Energy_ev	-8158.9807
PM7_Dipole_Debye	3.11601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.002
PM7_LUMO_Energy_ev	0.124
PM7_COSMO_Area_square_ang	175.67
PM7_COSMO_Volue_cubic_ang	173.54
PM7_Electron_Affinity_ev	-0.124
PM7_Ionization_Energy_ev	9.002
PM7_Energy_Gap_ev	9.126
PM7_Global_Hardness_ev	4.563
PM7_Global_Softness_ev	0.21915406530791146
PM7_Chemical_Potential_ev	-4.439
PM7_Electronigativity_ev	4.439
PM7_Back_Donation_Energy_ev	-1.14075
PM7_Electrophilicity_ev	2.1591848564540874
OPENEYE_Name	4-(2-hydroxyethyl)phenol
SMILES	c1cc(ccc1CCO)O
Canonical_SMILES	OCCc1ccc(cc1)O
InChI	1/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2
InChI_3D	1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2
AuxInfo	1/0/N:1,2,3,4,7,8,5,6,10,9/E:(1,2)(3,4)/rA:20nCCCCCCCCOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s6;s8;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-2,0;0,3.0104,0;0,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;-.433,3.2604,0;.433,-3.25,0;
Duplicates	ChEBI1879
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1879.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1879.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1879.sdf