CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16830 (13121)

Formula C₉H₁₀O₃

MW 166.18

InChIKey UILPJVPSNHJFIK-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 1.13

logP 1.6034

PSA 46.53

MR 45.1515

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.85919

PM7_Total_Energy_ev -2126.11628

PM7_Electronic_Energy_ev -10824.15032

PM7_Dipole_Debye 4.27537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.418

PM7_LUMO_Energy_ev -0.36

PM7_COSMO_Area_square_ang 196.88

PM7_COSMO_Volue_cubic_ang 197.95

PM7_Electron_Affinity_ev 0.36

PM7_Ionization_Energy_ev 9.418

PM7_Energy_Gap_ev 9.058

PM7_Global_Hardness_ev 4.529

PM7_Global_Softness_ev 0.22079929344226099

PM7_Chemical_Potential_ev -4.889

PM7_Electronigativity_ev 4.889

PM7_Back_Donation_Energy_ev -1.13225

PM7_Electrophilicity_ev 2.6388077942150585

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

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

Canonical_SMILES COc1ccc(c(c1)O)C(=O)C

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

InChI_3D 1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/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;s6;s5s9;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;1.7313,-1.0038,0;-3.2502,1.8707,0;0,3.0104,0;1.7328,-.0038,0;-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;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;.433,3.2604,0;

Duplicates DB16830

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16830.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16830.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16830.sdf

Formula	C₉H₁₀O₃
MW	166.18
InChIKey	UILPJVPSNHJFIK-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	1.13
logP	1.6034
PSA	46.53
MR	45.1515
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.85919
PM7_Total_Energy_ev	-2126.11628
PM7_Electronic_Energy_ev	-10824.15032
PM7_Dipole_Debye	4.27537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.418
PM7_LUMO_Energy_ev	-0.36
PM7_COSMO_Area_square_ang	196.88
PM7_COSMO_Volue_cubic_ang	197.95
PM7_Electron_Affinity_ev	0.36
PM7_Ionization_Energy_ev	9.418
PM7_Energy_Gap_ev	9.058
PM7_Global_Hardness_ev	4.529
PM7_Global_Softness_ev	0.22079929344226099
PM7_Chemical_Potential_ev	-4.889
PM7_Electronigativity_ev	4.889
PM7_Back_Donation_Energy_ev	-1.13225
PM7_Electrophilicity_ev	2.6388077942150585
OPENEYE_Name	1-(2-hydroxy-4-methoxy-phenyl)ethanone
SMILES	c1cc(cc(c1C(=O)C)O)OC
Canonical_SMILES	COc1ccc(c(c1)O)C(=O)C
InChI	1/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3
InChI_3D	1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/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;s6;s5s9;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;1.7313,-1.0038,0;-3.2502,1.8707,0;0,3.0104,0;1.7328,-.0038,0;-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;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;.433,3.2604,0;
Duplicates	DB16830
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16830.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16830.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16830.sdf