CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193647 (106960)

Formula C₈H₁₀O₂

MW 138.17

InChIKey MSHFRERJPWKJFX-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 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 1.1875

PSA 29.46

MR 39.0618

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.28063

PM7_Total_Energy_ev -1707.60402

PM7_Electronic_Energy_ev -8149.99894

PM7_Dipole_Debye 2.92029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.865

PM7_LUMO_Energy_ev 0.181

PM7_COSMO_Area_square_ang 177.44

PM7_COSMO_Volue_cubic_ang 173.71

PM7_Electron_Affinity_ev -0.181

PM7_Ionization_Energy_ev 8.865

PM7_Energy_Gap_ev 9.046

PM7_Global_Hardness_ev 4.523

PM7_Global_Softness_ev 0.22109219544550077

PM7_Chemical_Potential_ev -4.342

PM7_Electronigativity_ev 4.342

PM7_Back_Donation_Energy_ev -1.13075

PM7_Electrophilicity_ev 2.084121600707495

OPENEYE_Name (4-methoxyphenyl)methanol

SMILES c1cc(ccc1CO)OC

Canonical_SMILES OCc1ccc(cc1)OC

InChI 1/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3

InChI_3D 1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3

AuxInfo 1/0/N:7,1,2,3,4,8,5,6,9,10/E:(2,3)(4,5)/rA:20nCCCCCCCCOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s8;s6s7;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;-.866,3.5104,0;0,-1,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;

Duplicates ChEBI193647

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193647.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193647.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193647.sdf

Formula	C₈H₁₀O₂
MW	138.17
InChIKey	MSHFRERJPWKJFX-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	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	1.1875
PSA	29.46
MR	39.0618
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.28063
PM7_Total_Energy_ev	-1707.60402
PM7_Electronic_Energy_ev	-8149.99894
PM7_Dipole_Debye	2.92029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.865
PM7_LUMO_Energy_ev	0.181
PM7_COSMO_Area_square_ang	177.44
PM7_COSMO_Volue_cubic_ang	173.71
PM7_Electron_Affinity_ev	-0.181
PM7_Ionization_Energy_ev	8.865
PM7_Energy_Gap_ev	9.046
PM7_Global_Hardness_ev	4.523
PM7_Global_Softness_ev	0.22109219544550077
PM7_Chemical_Potential_ev	-4.342
PM7_Electronigativity_ev	4.342
PM7_Back_Donation_Energy_ev	-1.13075
PM7_Electrophilicity_ev	2.084121600707495
OPENEYE_Name	(4-methoxyphenyl)methanol
SMILES	c1cc(ccc1CO)OC
Canonical_SMILES	OCc1ccc(cc1)OC
InChI	1/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3
InChI_3D	1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3
AuxInfo	1/0/N:7,1,2,3,4,8,5,6,9,10/E:(2,3)(4,5)/rA:20nCCCCCCCCOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s8;s6s7;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;-.866,3.5104,0;0,-1,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;
Duplicates	ChEBI193647
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193647.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193647.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193647.sdf