CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189757 (103905)

Formula C₁₀H₁₀O₃

MW 178.19

InChIKey MRCGVXARHKOYKU-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 -73.80969

PM7_Total_Energy_ev -2247.88628

PM7_Electronic_Energy_ev -11596.37459

PM7_Dipole_Debye 4.6461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.361

PM7_LUMO_Energy_ev -0.85

PM7_COSMO_Area_square_ang 214.08

PM7_COSMO_Volue_cubic_ang 217.36

PM7_Electron_Affinity_ev 0.85

PM7_Ionization_Energy_ev 9.361

PM7_Energy_Gap_ev 8.511

PM7_Global_Hardness_ev 4.2555

PM7_Global_Softness_ev 0.2349900129244507

PM7_Chemical_Potential_ev -5.1055

PM7_Electronigativity_ev 5.1055

PM7_Back_Donation_Energy_ev -1.063875

PM7_Electrophilicity_ev 3.062640142168958

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

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

Canonical_SMILES O=C/C=C/c1ccc(cc1OC)O

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

InChI_3D 1S/C10H10O3/c1-13-10-7-9(12)5-4-8(10)3-2-6-11/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;s5;s6s10;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;.866,3.5104,0;-3.47,2.995,0;1.7328,-.0038,0;0,3.0104,0;-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;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.1662,.2456,0;

Duplicates ChEBI189757

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189757.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189757.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189757.sdf

Formula	C₁₀H₁₀O₃
MW	178.19
InChIKey	MRCGVXARHKOYKU-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	-73.80969
PM7_Total_Energy_ev	-2247.88628
PM7_Electronic_Energy_ev	-11596.37459
PM7_Dipole_Debye	4.6461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.361
PM7_LUMO_Energy_ev	-0.85
PM7_COSMO_Area_square_ang	214.08
PM7_COSMO_Volue_cubic_ang	217.36
PM7_Electron_Affinity_ev	0.85
PM7_Ionization_Energy_ev	9.361
PM7_Energy_Gap_ev	8.511
PM7_Global_Hardness_ev	4.2555
PM7_Global_Softness_ev	0.2349900129244507
PM7_Chemical_Potential_ev	-5.1055
PM7_Electronigativity_ev	5.1055
PM7_Back_Donation_Energy_ev	-1.063875
PM7_Electrophilicity_ev	3.062640142168958
OPENEYE_Name	(~{E})-3-(4-hydroxy-2-methoxy-phenyl)prop-2-enal
SMILES	c1cc(cc(c1C=CC=O)OC)O
Canonical_SMILES	O=C/C=C/c1ccc(cc1OC)O
InChI	1/C10H10O3/c1-13-10-7-9(12)5-4-8(10)3-2-6-11/h2-7,12H,1H3
InChI_3D	1S/C10H10O3/c1-13-10-7-9(12)5-4-8(10)3-2-6-11/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;s5;s6s10;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;.866,3.5104,0;-3.47,2.995,0;1.7328,-.0038,0;0,3.0104,0;-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;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.1662,.2456,0;
Duplicates	ChEBI189757
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189757.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189757.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189757.sdf