CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16547 (5715)

Formula C₁₀H₁₀O₃

MW 178.19

InChIKey DKZBBWMURDFHNE-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 -69.37851

PM7_Total_Energy_ev -2247.70332

PM7_Electronic_Energy_ev -11499.50597

PM7_Dipole_Debye 3.05745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.861

PM7_LUMO_Energy_ev -0.93

PM7_COSMO_Area_square_ang 215.82

PM7_COSMO_Volue_cubic_ang 215.7

PM7_Electron_Affinity_ev 0.93

PM7_Ionization_Energy_ev 8.861

PM7_Energy_Gap_ev 7.931

PM7_Global_Hardness_ev 3.9655

PM7_Global_Softness_ev 0.25217500945656285

PM7_Chemical_Potential_ev -4.8955

PM7_Electronigativity_ev 4.8955

PM7_Back_Donation_Energy_ev -0.991375

PM7_Electrophilicity_ev 3.0218030828394906

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

SMILES c1cc(c(cc1C=CC=O)OC)O

Canonical_SMILES O=C/C=C/c1ccc(c(c1)OC)O

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

InChI_3D 1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/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;;s1d3;s2;s3d5;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,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;.866,3.5104,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;3.8982,.2431,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.1673,1.7489,0;

Duplicates ChEBI16547

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16547.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16547.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16547.sdf

Formula	C₁₀H₁₀O₃
MW	178.19
InChIKey	DKZBBWMURDFHNE-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	-69.37851
PM7_Total_Energy_ev	-2247.70332
PM7_Electronic_Energy_ev	-11499.50597
PM7_Dipole_Debye	3.05745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.861
PM7_LUMO_Energy_ev	-0.93
PM7_COSMO_Area_square_ang	215.82
PM7_COSMO_Volue_cubic_ang	215.7
PM7_Electron_Affinity_ev	0.93
PM7_Ionization_Energy_ev	8.861
PM7_Energy_Gap_ev	7.931
PM7_Global_Hardness_ev	3.9655
PM7_Global_Softness_ev	0.25217500945656285
PM7_Chemical_Potential_ev	-4.8955
PM7_Electronigativity_ev	4.8955
PM7_Back_Donation_Energy_ev	-0.991375
PM7_Electrophilicity_ev	3.0218030828394906
OPENEYE_Name	(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enal
SMILES	c1cc(c(cc1C=CC=O)OC)O
Canonical_SMILES	O=C/C=C/c1ccc(c(c1)OC)O
InChI	1/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3
InChI_3D	1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/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;;s1d3;s2;s3d5;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,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;.866,3.5104,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;3.8982,.2431,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.1673,1.7489,0;
Duplicates	ChEBI16547
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16547.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16547.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16547.sdf