CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35164_t1 (11491)

Formula C₈H₈O₃

MW 152.15

InChIKey WJRLMCGKCQWDHQ-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 1

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 -0.12

logP 0.6245

PSA 57.53

MR 39.5998

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.53432

PM7_Total_Energy_ev -1975.877

PM7_Electronic_Energy_ev -9268.25494

PM7_Dipole_Debye 1.81537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.445

PM7_LUMO_Energy_ev -0.319

PM7_COSMO_Area_square_ang 179.26

PM7_COSMO_Volue_cubic_ang 179.47

PM7_Electron_Affinity_ev 0.319

PM7_Ionization_Energy_ev 9.445

PM7_Energy_Gap_ev 9.126

PM7_Global_Hardness_ev 4.563

PM7_Global_Softness_ev 0.21915406530791146

PM7_Chemical_Potential_ev -4.882

PM7_Electronigativity_ev 4.882

PM7_Back_Donation_Energy_ev -1.14075

PM7_Electrophilicity_ev 2.611650668419899

OPENEYE_Name (2~{R})-2-hydroxy-2-(4-hydroxyphenyl)acetaldehyde

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

Canonical_SMILES O=C[C@@H](c1ccc(cc1)O)O

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

InChI_3D 1S/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-5,8,10-11H/t8-/m0/s1

AuxInfo 1/0/N:1,2,3,4,8,5,6,7,11,10,9/E:(1,2)(3,4)/rA:19cCCCCCCCCOOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s7;s6;d8;s1;s2;s3;s4;s7;s8;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-2,0;1,-1,0;0,3.0104,0;-.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-1,0;.433,-2.25,0;1.25,-1.433,0;-.433,3.2604,0;

Duplicates ChEBI35164_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35164_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35164_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35164_t1.sdf

Formula	C₈H₈O₃
MW	152.15
InChIKey	WJRLMCGKCQWDHQ-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	1
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	-0.12
logP	0.6245
PSA	57.53
MR	39.5998
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.53432
PM7_Total_Energy_ev	-1975.877
PM7_Electronic_Energy_ev	-9268.25494
PM7_Dipole_Debye	1.81537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.445
PM7_LUMO_Energy_ev	-0.319
PM7_COSMO_Area_square_ang	179.26
PM7_COSMO_Volue_cubic_ang	179.47
PM7_Electron_Affinity_ev	0.319
PM7_Ionization_Energy_ev	9.445
PM7_Energy_Gap_ev	9.126
PM7_Global_Hardness_ev	4.563
PM7_Global_Softness_ev	0.21915406530791146
PM7_Chemical_Potential_ev	-4.882
PM7_Electronigativity_ev	4.882
PM7_Back_Donation_Energy_ev	-1.14075
PM7_Electrophilicity_ev	2.611650668419899
OPENEYE_Name	(2~{R})-2-hydroxy-2-(4-hydroxyphenyl)acetaldehyde
SMILES	c1cc(ccc1C(C=O)O)O
Canonical_SMILES	O=C[C@@H](c1ccc(cc1)O)O
InChI	1/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-5,8,10-11H
InChI_3D	1S/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-5,8,10-11H/t8-/m0/s1
AuxInfo	1/0/N:1,2,3,4,8,5,6,7,11,10,9/E:(1,2)(3,4)/rA:19cCCCCCCCCOOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s7;s6;d8;s1;s2;s3;s4;s7;s8;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-2,0;1,-1,0;0,3.0104,0;-.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-1,0;.433,-2.25,0;1.25,-1.433,0;-.433,3.2604,0;
Duplicates	ChEBI35164_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35164_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35164_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35164_t1.sdf