CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28032 (7985)

Formula C₈H₈O₂

MW 136.15

InChIKey TXFPEBPIARQUIG-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 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 1.5948

PSA 37.3

MR 38.6595

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.95101

PM7_Total_Energy_ev -1681.15568

PM7_Electronic_Energy_ev -7744.2747

PM7_Dipole_Debye 4.24503

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.643

PM7_LUMO_Energy_ev -0.565

PM7_COSMO_Area_square_ang 170.04

PM7_COSMO_Volue_cubic_ang 166.78

PM7_Electron_Affinity_ev 0.565

PM7_Ionization_Energy_ev 9.643

PM7_Energy_Gap_ev 9.078

PM7_Global_Hardness_ev 4.539

PM7_Global_Softness_ev 0.2203128442388191

PM7_Chemical_Potential_ev -5.104

PM7_Electronigativity_ev 5.104

PM7_Back_Donation_Energy_ev -1.13475

PM7_Electrophilicity_ev 2.8696646838510684

OPENEYE_Name 1-(4-hydroxyphenyl)ethanone

SMILES c1cc(ccc1C(=O)C)O

Canonical_SMILES CC(=O)c1ccc(cc1)O

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

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

AuxInfo 1/0/N:8,1,2,3,4,7,5,6,9,10/E:(2,3)(4,5)/rA:18nCCCCCCCCOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;d7;s6;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;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-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;-.433,3.2604,0;

Duplicates ChEBI28032

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28032.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28032.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28032.sdf

Formula	C₈H₈O₂
MW	136.15
InChIKey	TXFPEBPIARQUIG-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	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	1.5948
PSA	37.3
MR	38.6595
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.95101
PM7_Total_Energy_ev	-1681.15568
PM7_Electronic_Energy_ev	-7744.2747
PM7_Dipole_Debye	4.24503
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.643
PM7_LUMO_Energy_ev	-0.565
PM7_COSMO_Area_square_ang	170.04
PM7_COSMO_Volue_cubic_ang	166.78
PM7_Electron_Affinity_ev	0.565
PM7_Ionization_Energy_ev	9.643
PM7_Energy_Gap_ev	9.078
PM7_Global_Hardness_ev	4.539
PM7_Global_Softness_ev	0.2203128442388191
PM7_Chemical_Potential_ev	-5.104
PM7_Electronigativity_ev	5.104
PM7_Back_Donation_Energy_ev	-1.13475
PM7_Electrophilicity_ev	2.8696646838510684
OPENEYE_Name	1-(4-hydroxyphenyl)ethanone
SMILES	c1cc(ccc1C(=O)C)O
Canonical_SMILES	CC(=O)c1ccc(cc1)O
InChI	1/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3
InChI_3D	1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3
AuxInfo	1/0/N:8,1,2,3,4,7,5,6,9,10/E:(2,3)(4,5)/rA:18nCCCCCCCCOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;d7;s6;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;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-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;-.433,3.2604,0;
Duplicates	ChEBI28032
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28032.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28032.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28032.sdf