CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48408 (13972)

Formula C₉H₁₀O₃

MW 166.18

InChIKey CBOQJANXLMLOSS-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 4

Unbranched_Chain 3

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 1.22

logP 1.6034

PSA 46.53

MR 45.1515

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.69231

PM7_Total_Energy_ev -2125.5449

PM7_Electronic_Energy_ev -10757.58957

PM7_Dipole_Debye 2.38679

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev -0.699

PM7_COSMO_Area_square_ang 201.01

PM7_COSMO_Volue_cubic_ang 198.45

PM7_Electron_Affinity_ev 0.699

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 8.253

PM7_Global_Hardness_ev 4.1265

PM7_Global_Softness_ev 0.24233612019871562

PM7_Chemical_Potential_ev -4.8255

PM7_Electronigativity_ev 4.8255

PM7_Back_Donation_Energy_ev -1.031625

PM7_Electrophilicity_ev 2.8214528353326065

OPENEYE_Name 3-ethoxy-4-hydroxy-benzaldehyde

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

Canonical_SMILES CCOc1cc(C=O)ccc1O

InChI 1/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3

InChI_3D 1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3

AuxInfo 1/0/N:8,9,1,2,3,7,4,5,6,10,11,12/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;d7;s5;s6s9;s1;s2;s3;s7;s8;s8;s8;s9;s9;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7321,4.0104,0;.866,3.5104,0;1.7313,-1.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;1.9821,3.5774,0;1.4821,4.4434,0;2.1651,4.2604,0;.616,3.9434,0;1.116,3.0774,0;-2.1673,1.7489,0;

Duplicates ChEBI48408

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48408.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48408.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48408.sdf

Formula	C₉H₁₀O₃
MW	166.18
InChIKey	CBOQJANXLMLOSS-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	4
Unbranched_Chain	3
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	1.22
logP	1.6034
PSA	46.53
MR	45.1515
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.69231
PM7_Total_Energy_ev	-2125.5449
PM7_Electronic_Energy_ev	-10757.58957
PM7_Dipole_Debye	2.38679
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	-0.699
PM7_COSMO_Area_square_ang	201.01
PM7_COSMO_Volue_cubic_ang	198.45
PM7_Electron_Affinity_ev	0.699
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	8.253
PM7_Global_Hardness_ev	4.1265
PM7_Global_Softness_ev	0.24233612019871562
PM7_Chemical_Potential_ev	-4.8255
PM7_Electronigativity_ev	4.8255
PM7_Back_Donation_Energy_ev	-1.031625
PM7_Electrophilicity_ev	2.8214528353326065
OPENEYE_Name	3-ethoxy-4-hydroxy-benzaldehyde
SMILES	c1cc(c(cc1C=O)OCC)O
Canonical_SMILES	CCOc1cc(C=O)ccc1O
InChI	1/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3
InChI_3D	1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3
AuxInfo	1/0/N:8,9,1,2,3,7,4,5,6,10,11,12/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;d7;s5;s6s9;s1;s2;s3;s7;s8;s8;s8;s9;s9;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7321,4.0104,0;.866,3.5104,0;1.7313,-1.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;1.9821,3.5774,0;1.4821,4.4434,0;2.1651,4.2604,0;.616,3.9434,0;1.116,3.0774,0;-2.1673,1.7489,0;
Duplicates	ChEBI48408
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48408.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48408.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48408.sdf