CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15621 (5031)

Formula C₈H₈O₂

MW 136.15

InChIKey IPRPPFIAVHPVJH-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 3

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 0.83

logP 1.1336

PSA 37.3

MR 38.438

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.02979

PM7_Total_Energy_ev -1680.72283

PM7_Electronic_Energy_ev -7721.472

PM7_Dipole_Debye 2.96746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.106

PM7_LUMO_Energy_ev -0.001

PM7_COSMO_Area_square_ang 171.17

PM7_COSMO_Volue_cubic_ang 168.48

PM7_Electron_Affinity_ev 0.001

PM7_Ionization_Energy_ev 9.106

PM7_Energy_Gap_ev 9.105

PM7_Global_Hardness_ev 4.5525

PM7_Global_Softness_ev 0.21965952773201539

PM7_Chemical_Potential_ev -4.5535

PM7_Electronigativity_ev 4.5535

PM7_Back_Donation_Energy_ev -1.138125

PM7_Electrophilicity_ev 2.277250109829764

OPENEYE_Name 2-(4-hydroxyphenyl)acetaldehyde

SMILES c1cc(ccc1CC=O)O

Canonical_SMILES O=CCc1ccc(cc1)O

InChI 1/C8H8O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,6,10H,5H2

InChI_3D 1S/C8H8O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,6,10H,5H2

AuxInfo 1/0/N:1,2,3,4,8,7,5,6,9,10/E:(1,2)(3,4)/rA:18nCCCCCCCCOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;d7;s6;s1;s2;s3;s4;s7;s8;s8;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;0,-1,0;-.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-2.25,0;.5,-1,0;-.5,-1,0;-.433,3.2604,0;

Duplicates ChEBI15621

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15621.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15621.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15621.sdf

Formula	C₈H₈O₂
MW	136.15
InChIKey	IPRPPFIAVHPVJH-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	3
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	0.83
logP	1.1336
PSA	37.3
MR	38.438
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.02979
PM7_Total_Energy_ev	-1680.72283
PM7_Electronic_Energy_ev	-7721.472
PM7_Dipole_Debye	2.96746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.106
PM7_LUMO_Energy_ev	-0.001
PM7_COSMO_Area_square_ang	171.17
PM7_COSMO_Volue_cubic_ang	168.48
PM7_Electron_Affinity_ev	0.001
PM7_Ionization_Energy_ev	9.106
PM7_Energy_Gap_ev	9.105
PM7_Global_Hardness_ev	4.5525
PM7_Global_Softness_ev	0.21965952773201539
PM7_Chemical_Potential_ev	-4.5535
PM7_Electronigativity_ev	4.5535
PM7_Back_Donation_Energy_ev	-1.138125
PM7_Electrophilicity_ev	2.277250109829764
OPENEYE_Name	2-(4-hydroxyphenyl)acetaldehyde
SMILES	c1cc(ccc1CC=O)O
Canonical_SMILES	O=CCc1ccc(cc1)O
InChI	1/C8H8O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,6,10H,5H2
InChI_3D	1S/C8H8O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,6,10H,5H2
AuxInfo	1/0/N:1,2,3,4,8,7,5,6,9,10/E:(1,2)(3,4)/rA:18nCCCCCCCCOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;d7;s6;s1;s2;s3;s4;s7;s8;s8;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;0,-1,0;-.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-2.25,0;.5,-1,0;-.5,-1,0;-.433,3.2604,0;
Duplicates	ChEBI15621
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15621.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15621.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15621.sdf