CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182392 (97529)

Formula C₉H₁₀O₃

MW 166.18

InChIKey XPHIPEXPAGCEBM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 1.6034

PSA 46.53

MR 45.1515

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.71008

PM7_Total_Energy_ev -2125.83767

PM7_Electronic_Energy_ev -10995.56064

PM7_Dipole_Debye 3.43744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.581

PM7_LUMO_Energy_ev -0.517

PM7_COSMO_Area_square_ang 194.78

PM7_COSMO_Volue_cubic_ang 199.81

PM7_Electron_Affinity_ev 0.517

PM7_Ionization_Energy_ev 9.581

PM7_Energy_Gap_ev 9.064

PM7_Global_Hardness_ev 4.532

PM7_Global_Softness_ev 0.22065313327449249

PM7_Chemical_Potential_ev -5.049

PM7_Electronigativity_ev 5.049

PM7_Back_Donation_Energy_ev -1.133

PM7_Electrophilicity_ev 2.8124890776699027

OPENEYE_Name 1-(4-hydroxy-2-methoxy-phenyl)ethanone

SMILES c1cc(cc(c1C(=O)C)OC)O

Canonical_SMILES COc1cc(O)ccc1C(=O)C

InChI 1/C9H10O3/c1-6(10)8-4-3-7(11)5-9(8)12-2/h3-5,11H,1-2H3

InChI_3D 1S/C9H10O3/c1-6(10)8-4-3-7(11)5-9(8)12-2/h3-5,11H,1-2H3

AuxInfo 1/0/N:8,9,2,1,3,7,5,4,6,10,11,12/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s7;;d7;s5;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s11;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.3856,2.3732,0;-2.3886,3.3732,0;.866,3.5104,0;-3.2502,1.8707,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.1662,.2456,0;

Duplicates ChEBI182392

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182392.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182392.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182392.sdf

Formula	C₉H₁₀O₃
MW	166.18
InChIKey	XPHIPEXPAGCEBM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	1.6034
PSA	46.53
MR	45.1515
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.71008
PM7_Total_Energy_ev	-2125.83767
PM7_Electronic_Energy_ev	-10995.56064
PM7_Dipole_Debye	3.43744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.581
PM7_LUMO_Energy_ev	-0.517
PM7_COSMO_Area_square_ang	194.78
PM7_COSMO_Volue_cubic_ang	199.81
PM7_Electron_Affinity_ev	0.517
PM7_Ionization_Energy_ev	9.581
PM7_Energy_Gap_ev	9.064
PM7_Global_Hardness_ev	4.532
PM7_Global_Softness_ev	0.22065313327449249
PM7_Chemical_Potential_ev	-5.049
PM7_Electronigativity_ev	5.049
PM7_Back_Donation_Energy_ev	-1.133
PM7_Electrophilicity_ev	2.8124890776699027
OPENEYE_Name	1-(4-hydroxy-2-methoxy-phenyl)ethanone
SMILES	c1cc(cc(c1C(=O)C)OC)O
Canonical_SMILES	COc1cc(O)ccc1C(=O)C
InChI	1/C9H10O3/c1-6(10)8-4-3-7(11)5-9(8)12-2/h3-5,11H,1-2H3
InChI_3D	1S/C9H10O3/c1-6(10)8-4-3-7(11)5-9(8)12-2/h3-5,11H,1-2H3
AuxInfo	1/0/N:8,9,2,1,3,7,5,4,6,10,11,12/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s7;;d7;s5;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s11;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.3856,2.3732,0;-2.3886,3.3732,0;.866,3.5104,0;-3.2502,1.8707,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.1662,.2456,0;
Duplicates	ChEBI182392
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182392.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182392.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182392.sdf