CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28341_t1 (8170)

Formula C₈H₈O₂

MW 136.15

InChIKey JCISRQNKHZNVHJ-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 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP 0.9189

PSA 37.3

MR 37.5768

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.94975

PM7_Total_Energy_ev -1680.44255

PM7_Electronic_Energy_ev -7798.97596

PM7_Dipole_Debye 2.90358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.853

PM7_LUMO_Energy_ev -0.242

PM7_COSMO_Area_square_ang 169.62

PM7_COSMO_Volue_cubic_ang 168.27

PM7_Electron_Affinity_ev 0.242

PM7_Ionization_Energy_ev 9.853

PM7_Energy_Gap_ev 9.611

PM7_Global_Hardness_ev 4.8055

PM7_Global_Softness_ev 0.2080948912704193

PM7_Chemical_Potential_ev -5.0475

PM7_Electronigativity_ev 5.0475

PM7_Back_Donation_Energy_ev -1.201375

PM7_Electrophilicity_ev 2.6508434346061804

OPENEYE_Name (2~{R})-2-hydroxy-2-phenyl-acetaldehyde

SMILES c1ccc(cc1)C(C=O)O

Canonical_SMILES O=C[C@@H](c1ccccc1)O

InChI 1/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-6,8,10H

InChI_3D 1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-6,8,10H/t8-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,8,6,7,10,9/E:(2,3)(4,5)/rA:18cCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s7;d8;s1;s2;s3;s4;s5;s7;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,4.0104,0;-1,3.0104,0;.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,3.0104,0;-.433,4.2604,0;-1.25,3.4434,0;

Duplicates ChEBI28341_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28341_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28341_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28341_t1.sdf

Formula	C₈H₈O₂
MW	136.15
InChIKey	JCISRQNKHZNVHJ-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	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	0.9189
PSA	37.3
MR	37.5768
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.94975
PM7_Total_Energy_ev	-1680.44255
PM7_Electronic_Energy_ev	-7798.97596
PM7_Dipole_Debye	2.90358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.853
PM7_LUMO_Energy_ev	-0.242
PM7_COSMO_Area_square_ang	169.62
PM7_COSMO_Volue_cubic_ang	168.27
PM7_Electron_Affinity_ev	0.242
PM7_Ionization_Energy_ev	9.853
PM7_Energy_Gap_ev	9.611
PM7_Global_Hardness_ev	4.8055
PM7_Global_Softness_ev	0.2080948912704193
PM7_Chemical_Potential_ev	-5.0475
PM7_Electronigativity_ev	5.0475
PM7_Back_Donation_Energy_ev	-1.201375
PM7_Electrophilicity_ev	2.6508434346061804
OPENEYE_Name	(2~{R})-2-hydroxy-2-phenyl-acetaldehyde
SMILES	c1ccc(cc1)C(C=O)O
Canonical_SMILES	O=C[C@@H](c1ccccc1)O
InChI	1/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-6,8,10H
InChI_3D	1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-6,8,10H/t8-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,8,6,7,10,9/E:(2,3)(4,5)/rA:18cCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s7;d8;s1;s2;s3;s4;s5;s7;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,4.0104,0;-1,3.0104,0;.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,3.0104,0;-.433,4.2604,0;-1.25,3.4434,0;
Duplicates	ChEBI28341_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28341_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28341_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28341_t1.sdf