CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28235 (8103)

Formula C₈H₈O₂

MW 136.15

InChIKey ZRSNZINYAWTAHE-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 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 1.5077

PSA 26.3

MR 38.3215

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.65318

PM7_Total_Energy_ev -1680.36273

PM7_Electronic_Energy_ev -7711.14556

PM7_Dipole_Debye 4.8301

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.426

PM7_LUMO_Energy_ev -0.545

PM7_COSMO_Area_square_ang 172.08

PM7_COSMO_Volue_cubic_ang 167.48

PM7_Electron_Affinity_ev 0.545

PM7_Ionization_Energy_ev 9.426

PM7_Energy_Gap_ev 8.881

PM7_Global_Hardness_ev 4.4405

PM7_Global_Softness_ev 0.22519986488008106

PM7_Chemical_Potential_ev -4.9855

PM7_Electronigativity_ev 4.9855

PM7_Back_Donation_Energy_ev -1.110125

PM7_Electrophilicity_ev 2.798694994933003

OPENEYE_Name 4-methoxybenzaldehyde

SMILES c1cc(ccc1C=O)OC

Canonical_SMILES COc1ccc(cc1)C=O

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

InChI_3D 1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,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;;d7;s6s8;s1;s2;s3;s4;s7;s8;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,3.5104,0;-.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;.433,-1.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;

Duplicates ChEBI28235

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28235.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28235.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28235.sdf

Formula	C₈H₈O₂
MW	136.15
InChIKey	ZRSNZINYAWTAHE-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	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	1.5077
PSA	26.3
MR	38.3215
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.65318
PM7_Total_Energy_ev	-1680.36273
PM7_Electronic_Energy_ev	-7711.14556
PM7_Dipole_Debye	4.8301
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.426
PM7_LUMO_Energy_ev	-0.545
PM7_COSMO_Area_square_ang	172.08
PM7_COSMO_Volue_cubic_ang	167.48
PM7_Electron_Affinity_ev	0.545
PM7_Ionization_Energy_ev	9.426
PM7_Energy_Gap_ev	8.881
PM7_Global_Hardness_ev	4.4405
PM7_Global_Softness_ev	0.22519986488008106
PM7_Chemical_Potential_ev	-4.9855
PM7_Electronigativity_ev	4.9855
PM7_Back_Donation_Energy_ev	-1.110125
PM7_Electrophilicity_ev	2.798694994933003
OPENEYE_Name	4-methoxybenzaldehyde
SMILES	c1cc(ccc1C=O)OC
Canonical_SMILES	COc1ccc(cc1)C=O
InChI	1/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
InChI_3D	1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,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;;d7;s6s8;s1;s2;s3;s4;s7;s8;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,3.5104,0;-.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;.433,-1.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;
Duplicates	ChEBI28235
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28235.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28235.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28235.sdf