CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192832 (106348)

Formula C₁₂H₁₁O₄

MW 219.22

InChIKey PZTHQMWVDHEWPY-INBMYCTQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 2.0548

PSA 66.76

MR 60.7668

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.40276

PM7_Total_Energy_ev -2804.09781

PM7_Electronic_Energy_ev -15066.98898

PM7_Dipole_Debye 23.37137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.956

PM7_LUMO_Energy_ev 1.953

PM7_COSMO_Area_square_ang 258.51

PM7_COSMO_Volue_cubic_ang 260.91

PM7_Electron_Affinity_ev -1.953

PM7_Ionization_Energy_ev 4.956

PM7_Energy_Gap_ev 6.909

PM7_Global_Hardness_ev 3.4545

PM7_Global_Softness_ev 0.28947749312490956

PM7_Chemical_Potential_ev -1.5015

PM7_Electronigativity_ev 1.5015

PM7_Back_Donation_Energy_ev -0.863625

PM7_Electrophilicity_ev 0.32631382978723406

OPENEYE_Name (2~{E},4~{E})-5-(4-hydroxy-3-methoxy-phenyl)penta-2,4-dienoate

SMILES c1cc(c(cc1C=CC=CC(=O)[O-])OC)O

Canonical_SMILES COc1cc(/C=C/C=C/C(=O)O)ccc1O

InChI 1/C12H12O4/c1-16-11-8-9(6-7-10(11)13)4-2-3-5-12(14)15/h2-8,13H,1H3,(H,14,15)/p-1/fC12H11O4/q-1

InChI_3D 1S/C12H12O4/c1-16-11-8-9(6-7-10(11)13)4-2-3-5-12(14)15/h2-8,13H,1H3,(H,14,15)/b4-2+,5-3+

AuxInfo 1/1/N:12,8,9,7,10,1,2,3,4,5,6,11,15,13,14,16/E:(14,15)/F:m/E:m/rA:27nCCCCCCCCCCCCO-OOOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;w9;s10;;s11;d11;s5;s6s12;s1;s2;s3;s7;s8;s9;s10;s12;s12;s12;s15;/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;4.3316,.4925,0;5.1969,-.0088,0;.866,3.5104,0;6.0636,.49,0;5.1954,-1.0088,0;-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;3.4641,-.5063,0;4.3323,.9925,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.1673,1.7489,0;

Duplicates ChEBI192832

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192832.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192832.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192832.sdf

Formula	C₁₂H₁₁O₄
MW	219.22
InChIKey	PZTHQMWVDHEWPY-INBMYCTQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	2.0548
PSA	66.76
MR	60.7668
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.40276
PM7_Total_Energy_ev	-2804.09781
PM7_Electronic_Energy_ev	-15066.98898
PM7_Dipole_Debye	23.37137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.956
PM7_LUMO_Energy_ev	1.953
PM7_COSMO_Area_square_ang	258.51
PM7_COSMO_Volue_cubic_ang	260.91
PM7_Electron_Affinity_ev	-1.953
PM7_Ionization_Energy_ev	4.956
PM7_Energy_Gap_ev	6.909
PM7_Global_Hardness_ev	3.4545
PM7_Global_Softness_ev	0.28947749312490956
PM7_Chemical_Potential_ev	-1.5015
PM7_Electronigativity_ev	1.5015
PM7_Back_Donation_Energy_ev	-0.863625
PM7_Electrophilicity_ev	0.32631382978723406
OPENEYE_Name	(2~{E},4~{E})-5-(4-hydroxy-3-methoxy-phenyl)penta-2,4-dienoate
SMILES	c1cc(c(cc1C=CC=CC(=O)[O-])OC)O
Canonical_SMILES	COc1cc(/C=C/C=C/C(=O)O)ccc1O
InChI	1/C12H12O4/c1-16-11-8-9(6-7-10(11)13)4-2-3-5-12(14)15/h2-8,13H,1H3,(H,14,15)/p-1/fC12H11O4/q-1
InChI_3D	1S/C12H12O4/c1-16-11-8-9(6-7-10(11)13)4-2-3-5-12(14)15/h2-8,13H,1H3,(H,14,15)/b4-2+,5-3+
AuxInfo	1/1/N:12,8,9,7,10,1,2,3,4,5,6,11,15,13,14,16/E:(14,15)/F:m/E:m/rA:27nCCCCCCCCCCCCO-OOOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;w9;s10;;s11;d11;s5;s6s12;s1;s2;s3;s7;s8;s9;s10;s12;s12;s12;s15;/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;4.3316,.4925,0;5.1969,-.0088,0;.866,3.5104,0;6.0636,.49,0;5.1954,-1.0088,0;-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;3.4641,-.5063,0;4.3323,.9925,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.1673,1.7489,0;
Duplicates	ChEBI192832
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192832.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192832.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192832.sdf