CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193977 (107314)

Formula C₁₀H₁₀O₃

MW 178.19

InChIKey WMRKBFFUHNUAFH-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 1.34

logP 1.6129

PSA 46.53

MR 50.055

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.27097

PM7_Total_Energy_ev -2248.00787

PM7_Electronic_Energy_ev -11433.40898

PM7_Dipole_Debye 5.60358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.145

PM7_LUMO_Energy_ev -0.73

PM7_COSMO_Area_square_ang 215.52

PM7_COSMO_Volue_cubic_ang 215.38

PM7_Electron_Affinity_ev 0.73

PM7_Ionization_Energy_ev 9.145

PM7_Energy_Gap_ev 8.415

PM7_Global_Hardness_ev 4.2075

PM7_Global_Softness_ev 0.23767082590612001

PM7_Chemical_Potential_ev -4.9375

PM7_Electronigativity_ev 4.9375

PM7_Back_Donation_Energy_ev -1.051875

PM7_Electrophilicity_ev 2.8970773915626857

OPENEYE_Name (~{E})-3-(2-hydroxy-4-methoxy-phenyl)prop-2-enal

SMILES c1cc(cc(c1C=CC=O)O)OC

Canonical_SMILES O=C/C=C/c1ccc(cc1O)OC

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

InChI_3D 1S/C10H10O3/c1-13-9-5-4-8(3-2-6-11)10(12)7-9/h2-7,12H,1H3/b3-2+

AuxInfo 1/0/N:10,8,7,1,2,9,3,4,5,6,11,12,13/rA:23nCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;w7;s8;;d9;s6;s5s10;s1;s2;s3;s7;s8;s9;s10;s10;s10;s12;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;-3.467,1.995,0;1.7313,-1.0038,0;-3.47,2.995,0;0,3.0104,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.7365,2.5001,0;-2.5981,.9976,0;-3.8993,1.7438,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-.433,3.2604,0;

Duplicates ChEBI193977

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193977.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193977.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193977.sdf

Formula	C₁₀H₁₀O₃
MW	178.19
InChIKey	WMRKBFFUHNUAFH-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	1.34
logP	1.6129
PSA	46.53
MR	50.055
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.27097
PM7_Total_Energy_ev	-2248.00787
PM7_Electronic_Energy_ev	-11433.40898
PM7_Dipole_Debye	5.60358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.145
PM7_LUMO_Energy_ev	-0.73
PM7_COSMO_Area_square_ang	215.52
PM7_COSMO_Volue_cubic_ang	215.38
PM7_Electron_Affinity_ev	0.73
PM7_Ionization_Energy_ev	9.145
PM7_Energy_Gap_ev	8.415
PM7_Global_Hardness_ev	4.2075
PM7_Global_Softness_ev	0.23767082590612001
PM7_Chemical_Potential_ev	-4.9375
PM7_Electronigativity_ev	4.9375
PM7_Back_Donation_Energy_ev	-1.051875
PM7_Electrophilicity_ev	2.8970773915626857
OPENEYE_Name	(~{E})-3-(2-hydroxy-4-methoxy-phenyl)prop-2-enal
SMILES	c1cc(cc(c1C=CC=O)O)OC
Canonical_SMILES	O=C/C=C/c1ccc(cc1O)OC
InChI	1/C10H10O3/c1-13-9-5-4-8(3-2-6-11)10(12)7-9/h2-7,12H,1H3
InChI_3D	1S/C10H10O3/c1-13-9-5-4-8(3-2-6-11)10(12)7-9/h2-7,12H,1H3/b3-2+
AuxInfo	1/0/N:10,8,7,1,2,9,3,4,5,6,11,12,13/rA:23nCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;w7;s8;;d9;s6;s5s10;s1;s2;s3;s7;s8;s9;s10;s10;s10;s12;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;-3.467,1.995,0;1.7313,-1.0038,0;-3.47,2.995,0;0,3.0104,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.7365,2.5001,0;-2.5981,.9976,0;-3.8993,1.7438,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-.433,3.2604,0;
Duplicates	ChEBI193977
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193977.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193977.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193977.sdf