CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183284 (98107)

Formula C₉H₁₀O₃

MW 166.18

InChIKey AFUKNJHPZAVHGQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 1.5163

PSA 35.53

MR 44.8135

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.96313

PM7_Total_Energy_ev -2125.12034

PM7_Electronic_Energy_ev -10789.97393

PM7_Dipole_Debye 6.02725

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.782

PM7_LUMO_Energy_ev -0.682

PM7_COSMO_Area_square_ang 199.65

PM7_COSMO_Volue_cubic_ang 199.54

PM7_Electron_Affinity_ev 0.682

PM7_Ionization_Energy_ev 8.782

PM7_Energy_Gap_ev 8.1

PM7_Global_Hardness_ev 4.05

PM7_Global_Softness_ev 0.24691358024691357

PM7_Chemical_Potential_ev -4.732

PM7_Electronigativity_ev 4.732

PM7_Back_Donation_Energy_ev -1.0125

PM7_Electrophilicity_ev 2.7644227160493826

OPENEYE_Name 2,5-dimethoxybenzaldehyde

SMILES c1cc(c(cc1OC)C=O)OC

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

InChI 1/C9H10O3/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-6H,1-2H3

InChI_3D 1S/C9H10O3/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-6H,1-2H3

AuxInfo 1/0/N:8,9,1,2,3,7,4,5,6,10,11,12/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;;d7;s5s8;s6s9;s1;s2;s3;s7;s8;s8;s8;s9;s9;s9;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;.866,-1.5,0;-.866,3.5104,0;2.5995,1.4976,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.7365,2.5001,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;

Duplicates ChEBI183284

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183284.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183284.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183284.sdf

Formula	C₉H₁₀O₃
MW	166.18
InChIKey	AFUKNJHPZAVHGQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	1.5163
PSA	35.53
MR	44.8135
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.96313
PM7_Total_Energy_ev	-2125.12034
PM7_Electronic_Energy_ev	-10789.97393
PM7_Dipole_Debye	6.02725
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.782
PM7_LUMO_Energy_ev	-0.682
PM7_COSMO_Area_square_ang	199.65
PM7_COSMO_Volue_cubic_ang	199.54
PM7_Electron_Affinity_ev	0.682
PM7_Ionization_Energy_ev	8.782
PM7_Energy_Gap_ev	8.1
PM7_Global_Hardness_ev	4.05
PM7_Global_Softness_ev	0.24691358024691357
PM7_Chemical_Potential_ev	-4.732
PM7_Electronigativity_ev	4.732
PM7_Back_Donation_Energy_ev	-1.0125
PM7_Electrophilicity_ev	2.7644227160493826
OPENEYE_Name	2,5-dimethoxybenzaldehyde
SMILES	c1cc(c(cc1OC)C=O)OC
Canonical_SMILES	COc1ccc(c(c1)C=O)OC
InChI	1/C9H10O3/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-6H,1-2H3
InChI_3D	1S/C9H10O3/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-6H,1-2H3
AuxInfo	1/0/N:8,9,1,2,3,7,4,5,6,10,11,12/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;;d7;s5s8;s6s9;s1;s2;s3;s7;s8;s8;s8;s9;s9;s9;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;.866,-1.5,0;-.866,3.5104,0;2.5995,1.4976,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.7365,2.5001,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;
Duplicates	ChEBI183284
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183284.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183284.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183284.sdf