CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183274 (98098)

Formula C₈H₈O₃

MW 152.15

InChIKey WZUODJNEIXSNEU-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 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 1.2133

PSA 46.53

MR 40.3445

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.53853

PM7_Total_Energy_ev -1975.95447

PM7_Electronic_Energy_ev -9375.85183

PM7_Dipole_Debye 5.27014

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.555

PM7_LUMO_Energy_ev -0.737

PM7_COSMO_Area_square_ang 178.38

PM7_COSMO_Volue_cubic_ang 175.75

PM7_Electron_Affinity_ev 0.737

PM7_Ionization_Energy_ev 9.555

PM7_Energy_Gap_ev 8.818

PM7_Global_Hardness_ev 4.409

PM7_Global_Softness_ev 0.22680880018144703

PM7_Chemical_Potential_ev -5.146

PM7_Electronigativity_ev 5.146

PM7_Back_Donation_Energy_ev -1.10225

PM7_Electrophilicity_ev 3.0030977545928783

OPENEYE_Name 2-hydroxy-4-methoxy-benzaldehyde

SMILES c1cc(cc(c1C=O)O)OC

Canonical_SMILES COc1ccc(c(c1)O)C=O

InChI 1/C8H8O3/c1-11-7-3-2-6(5-9)8(10)4-7/h2-5,10H,1H3

InChI_3D 1S/C8H8O3/c1-11-7-3-2-6(5-9)8(10)4-7/h2-5,10H,1H3

AuxInfo 1/0/N:8,1,2,3,7,4,5,6,9,10,11/rA:19nCCCCCCCCOOOHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;d7;s6;s5s8;s1;s2;s3;s7;s8;s8;s8;s10;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;1.7313,-1.0038,0;-1.7379,3.0001,0;0,3.0104,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-2.1673,1.7489,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-.433,3.2604,0;

Duplicates ChEBI183274

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183274.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183274.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183274.sdf

Formula	C₈H₈O₃
MW	152.15
InChIKey	WZUODJNEIXSNEU-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	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	1.2133
PSA	46.53
MR	40.3445
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.53853
PM7_Total_Energy_ev	-1975.95447
PM7_Electronic_Energy_ev	-9375.85183
PM7_Dipole_Debye	5.27014
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.555
PM7_LUMO_Energy_ev	-0.737
PM7_COSMO_Area_square_ang	178.38
PM7_COSMO_Volue_cubic_ang	175.75
PM7_Electron_Affinity_ev	0.737
PM7_Ionization_Energy_ev	9.555
PM7_Energy_Gap_ev	8.818
PM7_Global_Hardness_ev	4.409
PM7_Global_Softness_ev	0.22680880018144703
PM7_Chemical_Potential_ev	-5.146
PM7_Electronigativity_ev	5.146
PM7_Back_Donation_Energy_ev	-1.10225
PM7_Electrophilicity_ev	3.0030977545928783
OPENEYE_Name	2-hydroxy-4-methoxy-benzaldehyde
SMILES	c1cc(cc(c1C=O)O)OC
Canonical_SMILES	COc1ccc(c(c1)O)C=O
InChI	1/C8H8O3/c1-11-7-3-2-6(5-9)8(10)4-7/h2-5,10H,1H3
InChI_3D	1S/C8H8O3/c1-11-7-3-2-6(5-9)8(10)4-7/h2-5,10H,1H3
AuxInfo	1/0/N:8,1,2,3,7,4,5,6,9,10,11/rA:19nCCCCCCCCOOOHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;d7;s6;s5s8;s1;s2;s3;s7;s8;s8;s8;s10;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;1.7313,-1.0038,0;-1.7379,3.0001,0;0,3.0104,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-2.1673,1.7489,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-.433,3.2604,0;
Duplicates	ChEBI183274
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183274.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183274.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183274.sdf