CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35164_t0 (11490)

Formula C₈H₈O₃

MW 152.15

InChIKey KLAKIAVEMQMVBT-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 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.19

logP 0.5672

PSA 57.53

MR 39.8213

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.76968

PM7_Total_Energy_ev -1976.18304

PM7_Electronic_Energy_ev -9211.73788

PM7_Dipole_Debye 4.44536

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.898

PM7_LUMO_Energy_ev -0.904

PM7_COSMO_Area_square_ang 178.9

PM7_COSMO_Volue_cubic_ang 176.04

PM7_Electron_Affinity_ev 0.904

PM7_Ionization_Energy_ev 9.898

PM7_Energy_Gap_ev 8.994

PM7_Global_Hardness_ev 4.497

PM7_Global_Softness_ev 0.22237046920169

PM7_Chemical_Potential_ev -5.401

PM7_Electronigativity_ev 5.401

PM7_Back_Donation_Energy_ev -1.12425

PM7_Electrophilicity_ev 3.243362352679564

OPENEYE_Name 2-hydroxy-1-(4-hydroxyphenyl)ethanone

SMILES c1cc(ccc1C(=O)CO)O

Canonical_SMILES OCC(=O)c1ccc(cc1)O

InChI 1/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,9-10H,5H2

InChI_3D 1S/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,9-10H,5H2

AuxInfo 1/0/N:1,2,3,4,8,5,6,7,11,10,9/E:(1,2)(3,4)/rA:19nCCCCCCCCOOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;d7;s6;s8;s1;s2;s3;s4;s8;s8;s10;s11;/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;1.7321,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;.616,-1.933,0;-.433,3.2604,0;2.1651,-1.75,0;

Duplicates ChEBI35164_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35164_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35164_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35164_t0.sdf

Formula	C₈H₈O₃
MW	152.15
InChIKey	KLAKIAVEMQMVBT-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	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.19
logP	0.5672
PSA	57.53
MR	39.8213
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.76968
PM7_Total_Energy_ev	-1976.18304
PM7_Electronic_Energy_ev	-9211.73788
PM7_Dipole_Debye	4.44536
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.898
PM7_LUMO_Energy_ev	-0.904
PM7_COSMO_Area_square_ang	178.9
PM7_COSMO_Volue_cubic_ang	176.04
PM7_Electron_Affinity_ev	0.904
PM7_Ionization_Energy_ev	9.898
PM7_Energy_Gap_ev	8.994
PM7_Global_Hardness_ev	4.497
PM7_Global_Softness_ev	0.22237046920169
PM7_Chemical_Potential_ev	-5.401
PM7_Electronigativity_ev	5.401
PM7_Back_Donation_Energy_ev	-1.12425
PM7_Electrophilicity_ev	3.243362352679564
OPENEYE_Name	2-hydroxy-1-(4-hydroxyphenyl)ethanone
SMILES	c1cc(ccc1C(=O)CO)O
Canonical_SMILES	OCC(=O)c1ccc(cc1)O
InChI	1/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,9-10H,5H2
InChI_3D	1S/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,9-10H,5H2
AuxInfo	1/0/N:1,2,3,4,8,5,6,7,11,10,9/E:(1,2)(3,4)/rA:19nCCCCCCCCOOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;d7;s6;s8;s1;s2;s3;s4;s8;s8;s10;s11;/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;1.7321,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;.616,-1.933,0;-.433,3.2604,0;2.1651,-1.75,0;
Duplicates	ChEBI35164_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35164_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35164_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35164_t0.sdf