CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31128 (9135)

Formula C₈H₈O₃

MW 152.15

InChIKey HBMCQTHGYMTCOF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 1

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 0.89

logP 1.3175

PSA 46.53

MR 39.964

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.47859

PM7_Total_Energy_ev -1976.45759

PM7_Electronic_Energy_ev -9304.03589

PM7_Dipole_Debye 1.86624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.193

PM7_LUMO_Energy_ev -0.22

PM7_COSMO_Area_square_ang 183.01

PM7_COSMO_Volue_cubic_ang 178.71

PM7_Electron_Affinity_ev 0.22

PM7_Ionization_Energy_ev 9.193

PM7_Energy_Gap_ev 8.973

PM7_Global_Hardness_ev 4.4865

PM7_Global_Softness_ev 0.22289089490694305

PM7_Chemical_Potential_ev -4.7065

PM7_Electronigativity_ev 4.7065

PM7_Back_Donation_Energy_ev -1.121625

PM7_Electrophilicity_ev 2.468643959656748

OPENEYE_Name (4-hydroxyphenyl) acetate

SMILES c1cc(ccc1O)OC(=O)C

Canonical_SMILES CC(=O)Oc1ccc(cc1)O

InChI 1/C8H8O3/c1-6(9)11-8-4-2-7(10)3-5-8/h2-5,10H,1H3

InChI_3D 1S/C8H8O3/c1-6(9)11-8-4-2-7(10)3-5-8/h2-5,10H,1H3

AuxInfo 1/0/N:8,1,2,3,4,7,5,6,9,10,11/E:(2,3)(4,5)/rA:19nCCCCCCCCOOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;d7;s5;s6s7;s1;s2;s3;s4;s8;s8;s8;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,4.2604,0;-1.7321,3.7604,0;-.866,5.2604,0;0,-1,0;0,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;.433,-1.25,0;

Duplicates ChEBI31128

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31128.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31128.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31128.sdf

Formula	C₈H₈O₃
MW	152.15
InChIKey	HBMCQTHGYMTCOF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	1
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	0.89
logP	1.3175
PSA	46.53
MR	39.964
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.47859
PM7_Total_Energy_ev	-1976.45759
PM7_Electronic_Energy_ev	-9304.03589
PM7_Dipole_Debye	1.86624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.193
PM7_LUMO_Energy_ev	-0.22
PM7_COSMO_Area_square_ang	183.01
PM7_COSMO_Volue_cubic_ang	178.71
PM7_Electron_Affinity_ev	0.22
PM7_Ionization_Energy_ev	9.193
PM7_Energy_Gap_ev	8.973
PM7_Global_Hardness_ev	4.4865
PM7_Global_Softness_ev	0.22289089490694305
PM7_Chemical_Potential_ev	-4.7065
PM7_Electronigativity_ev	4.7065
PM7_Back_Donation_Energy_ev	-1.121625
PM7_Electrophilicity_ev	2.468643959656748
OPENEYE_Name	(4-hydroxyphenyl) acetate
SMILES	c1cc(ccc1O)OC(=O)C
Canonical_SMILES	CC(=O)Oc1ccc(cc1)O
InChI	1/C8H8O3/c1-6(9)11-8-4-2-7(10)3-5-8/h2-5,10H,1H3
InChI_3D	1S/C8H8O3/c1-6(9)11-8-4-2-7(10)3-5-8/h2-5,10H,1H3
AuxInfo	1/0/N:8,1,2,3,4,7,5,6,9,10,11/E:(2,3)(4,5)/rA:19nCCCCCCCCOOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;d7;s5;s6s7;s1;s2;s3;s4;s8;s8;s8;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,4.2604,0;-1.7321,3.7604,0;-.866,5.2604,0;0,-1,0;0,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;.433,-1.25,0;
Duplicates	ChEBI31128
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31128.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31128.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31128.sdf