CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8082 (3626)

Formula C₈H₈O₂

MW 136.15

InChIKey IPBVNPXQWQGGJP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 1.6119

PSA 26.3

MR 37.941

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.95786

PM7_Total_Energy_ev -1681.06927

PM7_Electronic_Energy_ev -7839.77773

PM7_Dipole_Debye 1.67804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.674

PM7_LUMO_Energy_ev -0.015

PM7_COSMO_Area_square_ang 173.24

PM7_COSMO_Volue_cubic_ang 167.38

PM7_Electron_Affinity_ev 0.015

PM7_Ionization_Energy_ev 9.674

PM7_Energy_Gap_ev 9.659

PM7_Global_Hardness_ev 4.8295

PM7_Global_Softness_ev 0.20706077233668083

PM7_Chemical_Potential_ev -4.8445

PM7_Electronigativity_ev 4.8445

PM7_Back_Donation_Energy_ev -1.207375

PM7_Electrophilicity_ev 2.4297732943368877

OPENEYE_Name phenyl acetate

SMILES c1ccc(cc1)OC(=O)C

Canonical_SMILES CC(=O)Oc1ccccc1

InChI 1/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3

InChI_3D 1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3

AuxInfo 1/0/N:8,1,2,3,4,5,7,6,9,10/E:(3,4)(5,6)/rA:18nCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;s6s7;s1;s2;s3;s4;s5;s8;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-1.7321,3.0104,0;-.866,4.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,3.4434,0;-1.4821,2.5774,0;-2.1651,2.7604,0;

Duplicates ChEBI8082

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8082.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8082.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8082.sdf

Formula	C₈H₈O₂
MW	136.15
InChIKey	IPBVNPXQWQGGJP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	1.6119
PSA	26.3
MR	37.941
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.95786
PM7_Total_Energy_ev	-1681.06927
PM7_Electronic_Energy_ev	-7839.77773
PM7_Dipole_Debye	1.67804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.674
PM7_LUMO_Energy_ev	-0.015
PM7_COSMO_Area_square_ang	173.24
PM7_COSMO_Volue_cubic_ang	167.38
PM7_Electron_Affinity_ev	0.015
PM7_Ionization_Energy_ev	9.674
PM7_Energy_Gap_ev	9.659
PM7_Global_Hardness_ev	4.8295
PM7_Global_Softness_ev	0.20706077233668083
PM7_Chemical_Potential_ev	-4.8445
PM7_Electronigativity_ev	4.8445
PM7_Back_Donation_Energy_ev	-1.207375
PM7_Electrophilicity_ev	2.4297732943368877
OPENEYE_Name	phenyl acetate
SMILES	c1ccc(cc1)OC(=O)C
Canonical_SMILES	CC(=O)Oc1ccccc1
InChI	1/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3
InChI_3D	1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3
AuxInfo	1/0/N:8,1,2,3,4,5,7,6,9,10/E:(3,4)(5,6)/rA:18nCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;s6s7;s1;s2;s3;s4;s5;s8;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-1.7321,3.0104,0;-.866,4.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,3.4434,0;-1.4821,2.5774,0;-2.1651,2.7604,0;
Duplicates	ChEBI8082
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8082.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8082.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8082.sdf