CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194923 (108110)

Formula C₁₀H₁₀O₃

MW 178.19

InChIKey QNTSFZXGLAHYLC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 1.6758

PSA 43.37

MR 47.916

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.01714

PM7_Total_Energy_ev -2249.04442

PM7_Electronic_Energy_ev -11592.17958

PM7_Dipole_Debye 4.32769

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.33

PM7_LUMO_Energy_ev -1.221

PM7_COSMO_Area_square_ang 212.41

PM7_COSMO_Volue_cubic_ang 214.37

PM7_Electron_Affinity_ev 1.221

PM7_Ionization_Energy_ev 10.33

PM7_Energy_Gap_ev 9.109

PM7_Global_Hardness_ev 4.5545

PM7_Global_Softness_ev 0.2195630694917115

PM7_Chemical_Potential_ev -5.7755

PM7_Electronigativity_ev 5.7755

PM7_Back_Donation_Energy_ev -1.138625

PM7_Electrophilicity_ev 3.6619168130420463

OPENEYE_Name methyl 4-acetylbenzoate

SMILES c1cc(ccc1C(=O)C)C(=O)OC

Canonical_SMILES COC(=O)c1ccc(cc1)C(=O)C

InChI 1/C10H10O3/c1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-6H,1-2H3

InChI_3D 1S/C10H10O3/c1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-6H,1-2H3

AuxInfo 1/0/N:9,10,1,2,3,4,7,5,6,8,11,12,13/E:(3,4)(5,6)/rA:23nCCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s7;;d7;d8;s8s10;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;.866,-1.5,0;-.866,4.5104,0;-.866,-1.5,0;.866,3.5104,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-.366,4.5104,0;-1.366,4.5104,0;-.866,5.0104,0;

Duplicates ChEBI194923

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194923.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194923.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194923.sdf

Formula	C₁₀H₁₀O₃
MW	178.19
InChIKey	QNTSFZXGLAHYLC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	1.6758
PSA	43.37
MR	47.916
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.01714
PM7_Total_Energy_ev	-2249.04442
PM7_Electronic_Energy_ev	-11592.17958
PM7_Dipole_Debye	4.32769
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.33
PM7_LUMO_Energy_ev	-1.221
PM7_COSMO_Area_square_ang	212.41
PM7_COSMO_Volue_cubic_ang	214.37
PM7_Electron_Affinity_ev	1.221
PM7_Ionization_Energy_ev	10.33
PM7_Energy_Gap_ev	9.109
PM7_Global_Hardness_ev	4.5545
PM7_Global_Softness_ev	0.2195630694917115
PM7_Chemical_Potential_ev	-5.7755
PM7_Electronigativity_ev	5.7755
PM7_Back_Donation_Energy_ev	-1.138625
PM7_Electrophilicity_ev	3.6619168130420463
OPENEYE_Name	methyl 4-acetylbenzoate
SMILES	c1cc(ccc1C(=O)C)C(=O)OC
Canonical_SMILES	COC(=O)c1ccc(cc1)C(=O)C
InChI	1/C10H10O3/c1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-6H,1-2H3
InChI_3D	1S/C10H10O3/c1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-6H,1-2H3
AuxInfo	1/0/N:9,10,1,2,3,4,7,5,6,8,11,12,13/E:(3,4)(5,6)/rA:23nCCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s7;;d7;d8;s8s10;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;.866,-1.5,0;-.866,4.5104,0;-.866,-1.5,0;.866,3.5104,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-.366,4.5104,0;-1.366,4.5104,0;-.866,5.0104,0;
Duplicates	ChEBI194923
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194923.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194923.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194923.sdf