CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17098 (6138)

Formula C₉H₁₀O₃

MW 166.18

InChIKey WJUFSDZVCOTFON-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 1.56

logP 1.5163

PSA 35.53

MR 44.8135

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.98382

PM7_Total_Energy_ev -2125.03236

PM7_Electronic_Energy_ev -10840.83362

PM7_Dipole_Debye 3.27167

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.777

PM7_LUMO_Energy_ev -0.579

PM7_COSMO_Area_square_ang 199.94

PM7_COSMO_Volue_cubic_ang 199.59

PM7_Electron_Affinity_ev 0.579

PM7_Ionization_Energy_ev 8.777

PM7_Energy_Gap_ev 8.198

PM7_Global_Hardness_ev 4.099

PM7_Global_Softness_ev 0.2439619419370578

PM7_Chemical_Potential_ev -4.678

PM7_Electronigativity_ev 4.678

PM7_Back_Donation_Energy_ev -1.02475

PM7_Electrophilicity_ev 2.669393022688461

OPENEYE_Name 3,4-dimethoxybenzaldehyde

SMILES c1cc(c(cc1C=O)OC)OC

Canonical_SMILES COc1cc(C=O)ccc1OC

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

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

AuxInfo 1/0/N:8,9,1,2,3,7,4,5,6,10,11,12/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;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;1.7328,-.0038,0;-2.3886,3.3732,0;.866,3.5104,0;1.7313,-1.0038,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;

Duplicates ChEBI17098

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17098.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17098.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17098.sdf

Formula	C₉H₁₀O₃
MW	166.18
InChIKey	WJUFSDZVCOTFON-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	1.56
logP	1.5163
PSA	35.53
MR	44.8135
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.98382
PM7_Total_Energy_ev	-2125.03236
PM7_Electronic_Energy_ev	-10840.83362
PM7_Dipole_Debye	3.27167
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.777
PM7_LUMO_Energy_ev	-0.579
PM7_COSMO_Area_square_ang	199.94
PM7_COSMO_Volue_cubic_ang	199.59
PM7_Electron_Affinity_ev	0.579
PM7_Ionization_Energy_ev	8.777
PM7_Energy_Gap_ev	8.198
PM7_Global_Hardness_ev	4.099
PM7_Global_Softness_ev	0.2439619419370578
PM7_Chemical_Potential_ev	-4.678
PM7_Electronigativity_ev	4.678
PM7_Back_Donation_Energy_ev	-1.02475
PM7_Electrophilicity_ev	2.669393022688461
OPENEYE_Name	3,4-dimethoxybenzaldehyde
SMILES	c1cc(c(cc1C=O)OC)OC
Canonical_SMILES	COc1cc(C=O)ccc1OC
InChI	1/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3
InChI_3D	1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3
AuxInfo	1/0/N:8,9,1,2,3,7,4,5,6,10,11,12/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;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;1.7328,-.0038,0;-2.3886,3.3732,0;.866,3.5104,0;1.7313,-1.0038,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;
Duplicates	ChEBI17098
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17098.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17098.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17098.sdf