CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193709 (107020)

Formula C₉H₁₀O₃

MW 166.18

InChIKey BHJHPYFAYGAPLS-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 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 1.6205

PSA 35.53

MR 44.433

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.39576

PM7_Total_Energy_ev -2125.8222

PM7_Electronic_Energy_ev -11085.41411

PM7_Dipole_Debye 1.79056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.049

PM7_LUMO_Energy_ev -0.053

PM7_COSMO_Area_square_ang 198.85

PM7_COSMO_Volue_cubic_ang 201.45

PM7_Electron_Affinity_ev 0.053

PM7_Ionization_Energy_ev 9.049

PM7_Energy_Gap_ev 8.996

PM7_Global_Hardness_ev 4.498

PM7_Global_Softness_ev 0.2223210315695865

PM7_Chemical_Potential_ev -4.551

PM7_Electronigativity_ev 4.551

PM7_Back_Donation_Energy_ev -1.1245

PM7_Electrophilicity_ev 2.3023122498888395

OPENEYE_Name (2-methoxyphenyl) acetate

SMILES c1ccc(c(c1)OC(=O)C)OC

Canonical_SMILES COc1ccccc1OC(=O)C

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

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

AuxInfo 1/0/N:8,9,2,1,4,3,7,6,5,10,12,11/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;d7;s5s7;s6s9;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5995,1.4976,0;3.467,1.995,0;-.866,3.5104,0;2.5966,.4976,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;

Duplicates ChEBI193709

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193709.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193709.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193709.sdf

Formula	C₉H₁₀O₃
MW	166.18
InChIKey	BHJHPYFAYGAPLS-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	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	1.6205
PSA	35.53
MR	44.433
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.39576
PM7_Total_Energy_ev	-2125.8222
PM7_Electronic_Energy_ev	-11085.41411
PM7_Dipole_Debye	1.79056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.049
PM7_LUMO_Energy_ev	-0.053
PM7_COSMO_Area_square_ang	198.85
PM7_COSMO_Volue_cubic_ang	201.45
PM7_Electron_Affinity_ev	0.053
PM7_Ionization_Energy_ev	9.049
PM7_Energy_Gap_ev	8.996
PM7_Global_Hardness_ev	4.498
PM7_Global_Softness_ev	0.2223210315695865
PM7_Chemical_Potential_ev	-4.551
PM7_Electronigativity_ev	4.551
PM7_Back_Donation_Energy_ev	-1.1245
PM7_Electrophilicity_ev	2.3023122498888395
OPENEYE_Name	(2-methoxyphenyl) acetate
SMILES	c1ccc(c(c1)OC(=O)C)OC
Canonical_SMILES	COc1ccccc1OC(=O)C
InChI	1/C9H10O3/c1-7(10)12-9-6-4-3-5-8(9)11-2/h3-6H,1-2H3
InChI_3D	1S/C9H10O3/c1-7(10)12-9-6-4-3-5-8(9)11-2/h3-6H,1-2H3
AuxInfo	1/0/N:8,9,2,1,4,3,7,6,5,10,12,11/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;d7;s5s7;s6s9;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5995,1.4976,0;3.467,1.995,0;-.866,3.5104,0;2.5966,.4976,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;
Duplicates	ChEBI193709
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193709.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193709.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193709.sdf