CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30023 (8828)

Formula C₁₁H₁₁O₅

MW 223.2

InChIKey PCMORTLOPMLEFB-KEAGATGYNA-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 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 1.5072

PSA 75.99

MR 58.1188

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.10567

PM7_Total_Energy_ev -2976.62318

PM7_Electronic_Energy_ev -16499.53301

PM7_Dipole_Debye 20.75872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.907

PM7_LUMO_Energy_ev 2.585

PM7_COSMO_Area_square_ang 248.36

PM7_COSMO_Volue_cubic_ang 254.3

PM7_Electron_Affinity_ev -2.585

PM7_Ionization_Energy_ev 4.907

PM7_Energy_Gap_ev 7.492

PM7_Global_Hardness_ev 3.746

PM7_Global_Softness_ev 0.2669514148424987

PM7_Chemical_Potential_ev -1.161

PM7_Electronigativity_ev 1.161

PM7_Back_Donation_Energy_ev -0.9365

PM7_Electrophilicity_ev 0.1799147090229578

OPENEYE_Name (~{E})-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoate

SMILES c1c(cc(c(c1OC)O)OC)C=CC(=O)[O-]

Canonical_SMILES COc1cc(/C=C/C(=O)O)cc(c1O)OC

InChI 1/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/p-1/fC11H11O5/q-1

InChI_3D 1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+

AuxInfo 1/1/N:10,11,7,8,1,2,3,4,5,9,6,12,13,14,15,16/E:(1,2)(5,6)(8,9)(12,13)(15,16)/F:m/E:m/rA:27nCCCCCCCCCCCO-OOOOHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;;;s9;d9;s6;s4s10;s5s11;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;-2.3886,3.3732,0;1.7379,3.0001,0;1.7321,-3,0;0,-3,0;0,3.0104,0;-2.3856,2.3732,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,-1.25,0;1.299,-1.25,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.433,3.2604,0;

Duplicates ChEBI30023

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30023.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30023.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30023.sdf

Formula	C₁₁H₁₁O₅
MW	223.2
InChIKey	PCMORTLOPMLEFB-KEAGATGYNA-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	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	1.5072
PSA	75.99
MR	58.1188
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.10567
PM7_Total_Energy_ev	-2976.62318
PM7_Electronic_Energy_ev	-16499.53301
PM7_Dipole_Debye	20.75872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.907
PM7_LUMO_Energy_ev	2.585
PM7_COSMO_Area_square_ang	248.36
PM7_COSMO_Volue_cubic_ang	254.3
PM7_Electron_Affinity_ev	-2.585
PM7_Ionization_Energy_ev	4.907
PM7_Energy_Gap_ev	7.492
PM7_Global_Hardness_ev	3.746
PM7_Global_Softness_ev	0.2669514148424987
PM7_Chemical_Potential_ev	-1.161
PM7_Electronigativity_ev	1.161
PM7_Back_Donation_Energy_ev	-0.9365
PM7_Electrophilicity_ev	0.1799147090229578
OPENEYE_Name	(~{E})-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoate
SMILES	c1c(cc(c(c1OC)O)OC)C=CC(=O)[O-]
Canonical_SMILES	COc1cc(/C=C/C(=O)O)cc(c1O)OC
InChI	1/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/p-1/fC11H11O5/q-1
InChI_3D	1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
AuxInfo	1/1/N:10,11,7,8,1,2,3,4,5,9,6,12,13,14,15,16/E:(1,2)(5,6)(8,9)(12,13)(15,16)/F:m/E:m/rA:27nCCCCCCCCCCCO-OOOOHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;;;s9;d9;s6;s4s10;s5s11;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;-2.3886,3.3732,0;1.7379,3.0001,0;1.7321,-3,0;0,-3,0;0,3.0104,0;-2.3856,2.3732,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,-1.25,0;1.299,-1.25,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.433,3.2604,0;
Duplicates	ChEBI30023
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30023.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30023.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30023.sdf