CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193976 (107313)

Formula C₁₀H₁₀O₃

MW 178.19

InChIKey IEYOVTKXZDUOOI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 4

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 1.56

logP 1.6129

PSA 46.53

MR 50.055

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.08662

PM7_Total_Energy_ev -2247.75762

PM7_Electronic_Energy_ev -11568.15952

PM7_Dipole_Debye 6.48552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.117

PM7_LUMO_Energy_ev -0.916

PM7_COSMO_Area_square_ang 213.51

PM7_COSMO_Volue_cubic_ang 213.42

PM7_Electron_Affinity_ev 0.916

PM7_Ionization_Energy_ev 9.117

PM7_Energy_Gap_ev 8.201

PM7_Global_Hardness_ev 4.1005

PM7_Global_Softness_ev 0.24387269845140835

PM7_Chemical_Potential_ev -5.0165

PM7_Electronigativity_ev 5.0165

PM7_Back_Donation_Energy_ev -1.025125

PM7_Electrophilicity_ev 3.0685614254359224

OPENEYE_Name (~{E})-3-(2-hydroxy-3-methoxy-phenyl)prop-2-enal

SMILES c1cc(c(c(c1)OC)O)C=CC=O

Canonical_SMILES COc1cccc(c1O)/C=C/C=O

InChI 1/C10H10O3/c1-13-9-6-2-4-8(10(9)12)5-3-7-11/h2-7,12H,1H3

InChI_3D 1S/C10H10O3/c1-13-9-6-2-4-8(10(9)12)5-3-7-11/h2-7,12H,1H3/b5-3+

AuxInfo 1/0/N:10,1,8,2,7,3,9,4,5,6,11,12,13/rA:23nCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;w7;s8;;d9;s6;s5s10;s1;s2;s3;s7;s8;s9;s10;s10;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;-3.467,1.995,0;1.7379,3.0001,0;-3.47,2.995,0;0,3.0104,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7365,2.5001,0;-2.5981,.9976,0;-3.8993,1.7438,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.433,3.2604,0;

Duplicates ChEBI193976

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193976.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193976.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193976.sdf

Formula	C₁₀H₁₀O₃
MW	178.19
InChIKey	IEYOVTKXZDUOOI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	4
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	1.56
logP	1.6129
PSA	46.53
MR	50.055
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.08662
PM7_Total_Energy_ev	-2247.75762
PM7_Electronic_Energy_ev	-11568.15952
PM7_Dipole_Debye	6.48552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.117
PM7_LUMO_Energy_ev	-0.916
PM7_COSMO_Area_square_ang	213.51
PM7_COSMO_Volue_cubic_ang	213.42
PM7_Electron_Affinity_ev	0.916
PM7_Ionization_Energy_ev	9.117
PM7_Energy_Gap_ev	8.201
PM7_Global_Hardness_ev	4.1005
PM7_Global_Softness_ev	0.24387269845140835
PM7_Chemical_Potential_ev	-5.0165
PM7_Electronigativity_ev	5.0165
PM7_Back_Donation_Energy_ev	-1.025125
PM7_Electrophilicity_ev	3.0685614254359224
OPENEYE_Name	(~{E})-3-(2-hydroxy-3-methoxy-phenyl)prop-2-enal
SMILES	c1cc(c(c(c1)OC)O)C=CC=O
Canonical_SMILES	COc1cccc(c1O)/C=C/C=O
InChI	1/C10H10O3/c1-13-9-6-2-4-8(10(9)12)5-3-7-11/h2-7,12H,1H3
InChI_3D	1S/C10H10O3/c1-13-9-6-2-4-8(10(9)12)5-3-7-11/h2-7,12H,1H3/b5-3+
AuxInfo	1/0/N:10,1,8,2,7,3,9,4,5,6,11,12,13/rA:23nCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;w7;s8;;d9;s6;s5s10;s1;s2;s3;s7;s8;s9;s10;s10;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;-3.467,1.995,0;1.7379,3.0001,0;-3.47,2.995,0;0,3.0104,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7365,2.5001,0;-2.5981,.9976,0;-3.8993,1.7438,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.433,3.2604,0;
Duplicates	ChEBI193976
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193976.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193976.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193976.sdf