CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28111 (8032)

Formula C₉H₁₀O₃

MW 166.18

InChIKey GOQGGGANVKPMNH-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 0.91

logP 1.1422

PSA 46.53

MR 44.93

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.1134

PM7_Total_Energy_ev -2125.38341

PM7_Electronic_Energy_ev -10808.58324

PM7_Dipole_Debye 3.55231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.584

PM7_LUMO_Energy_ev 0.024

PM7_COSMO_Area_square_ang 199.47

PM7_COSMO_Volue_cubic_ang 201.05

PM7_Electron_Affinity_ev -0.024

PM7_Ionization_Energy_ev 8.584

PM7_Energy_Gap_ev 8.608

PM7_Global_Hardness_ev 4.304

PM7_Global_Softness_ev 0.23234200743494424

PM7_Chemical_Potential_ev -4.28

PM7_Electronigativity_ev 4.28

PM7_Back_Donation_Energy_ev -1.076

PM7_Electrophilicity_ev 2.1280669144981412

OPENEYE_Name 2-(4-hydroxy-3-methoxy-phenyl)acetaldehyde

SMILES c1cc(c(cc1CC=O)OC)O

Canonical_SMILES O=CCc1ccc(c(c1)OC)O

InChI 1/C9H10O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,5-6,11H,4H2,1H3

InChI_3D 1S/C9H10O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,5-6,11H,4H2,1H3

AuxInfo 1/0/N:8,1,2,9,7,3,4,5,6,10,11,12/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4s7;d7;s5;s6s8;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;2.5981,-.505,0;.866,3.5104,0;1.7328,-.0038,0;2.5966,-1.505,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0315,-.2556,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;-2.1673,1.7489,0;

Duplicates ChEBI28111;ChEBI193719_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28111.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28111.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28111.sdf

Formula	C₉H₁₀O₃
MW	166.18
InChIKey	GOQGGGANVKPMNH-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	0.91
logP	1.1422
PSA	46.53
MR	44.93
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.1134
PM7_Total_Energy_ev	-2125.38341
PM7_Electronic_Energy_ev	-10808.58324
PM7_Dipole_Debye	3.55231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.584
PM7_LUMO_Energy_ev	0.024
PM7_COSMO_Area_square_ang	199.47
PM7_COSMO_Volue_cubic_ang	201.05
PM7_Electron_Affinity_ev	-0.024
PM7_Ionization_Energy_ev	8.584
PM7_Energy_Gap_ev	8.608
PM7_Global_Hardness_ev	4.304
PM7_Global_Softness_ev	0.23234200743494424
PM7_Chemical_Potential_ev	-4.28
PM7_Electronigativity_ev	4.28
PM7_Back_Donation_Energy_ev	-1.076
PM7_Electrophilicity_ev	2.1280669144981412
OPENEYE_Name	2-(4-hydroxy-3-methoxy-phenyl)acetaldehyde
SMILES	c1cc(c(cc1CC=O)OC)O
Canonical_SMILES	O=CCc1ccc(c(c1)OC)O
InChI	1/C9H10O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,5-6,11H,4H2,1H3
InChI_3D	1S/C9H10O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,5-6,11H,4H2,1H3
AuxInfo	1/0/N:8,1,2,9,7,3,4,5,6,10,11,12/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4s7;d7;s5;s6s8;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;2.5981,-.505,0;.866,3.5104,0;1.7328,-.0038,0;2.5966,-1.505,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0315,-.2556,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;-2.1673,1.7489,0;
Duplicates	ChEBI28111;ChEBI193719_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28111.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28111.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28111.sdf