CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194845 (108031)

Formula C₁₂H₁₄O₅

MW 238.24

InChIKey JHLPYWLKSLVYOI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 1.5956

PSA 64.99

MR 62.439

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.21939

PM7_Total_Energy_ev -3138.13895

PM7_Electronic_Energy_ev -18402.25365

PM7_Dipole_Debye 3.67626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.814

PM7_LUMO_Energy_ev -0.773

PM7_COSMO_Area_square_ang 270.74

PM7_COSMO_Volue_cubic_ang 277.41

PM7_Electron_Affinity_ev 0.773

PM7_Ionization_Energy_ev 8.814

PM7_Energy_Gap_ev 8.041

PM7_Global_Hardness_ev 4.0205

PM7_Global_Softness_ev 0.24872528292500934

PM7_Chemical_Potential_ev -4.7935

PM7_Electronigativity_ev 4.7935

PM7_Back_Donation_Energy_ev -1.005125

PM7_Electrophilicity_ev 2.857560284790449

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

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

Canonical_SMILES COC(=O)/C=C/c1cc(OC)c(c(c1)OC)O

InChI 1/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3

InChI_3D 1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3/b5-4+

AuxInfo 1/0/N:10,11,12,7,8,1,2,3,4,5,9,6,13,14,15,16,17/E:(1,2)(6,7)(9,10)(15,16)/rA:31nCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;;;;d9;s6;s4s10;s5s11;s9s12;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;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;0,-4,0;1.7321,-3,0;0,3.0104,0;-2.3856,2.3732,0;1.735,2.0001,0;0,-3,0;-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;-.5,-4,0;.5,-4,0;0,-4.5,0;-.433,3.2604,0;

Duplicates ChEBI194845

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194845.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194845.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194845.sdf

Formula	C₁₂H₁₄O₅
MW	238.24
InChIKey	JHLPYWLKSLVYOI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	1.5956
PSA	64.99
MR	62.439
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.21939
PM7_Total_Energy_ev	-3138.13895
PM7_Electronic_Energy_ev	-18402.25365
PM7_Dipole_Debye	3.67626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.814
PM7_LUMO_Energy_ev	-0.773
PM7_COSMO_Area_square_ang	270.74
PM7_COSMO_Volue_cubic_ang	277.41
PM7_Electron_Affinity_ev	0.773
PM7_Ionization_Energy_ev	8.814
PM7_Energy_Gap_ev	8.041
PM7_Global_Hardness_ev	4.0205
PM7_Global_Softness_ev	0.24872528292500934
PM7_Chemical_Potential_ev	-4.7935
PM7_Electronigativity_ev	4.7935
PM7_Back_Donation_Energy_ev	-1.005125
PM7_Electrophilicity_ev	2.857560284790449
OPENEYE_Name	methyl (~{E})-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoate
SMILES	c1c(cc(c(c1OC)O)OC)C=CC(=O)OC
Canonical_SMILES	COC(=O)/C=C/c1cc(OC)c(c(c1)OC)O
InChI	1/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3
InChI_3D	1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3/b5-4+
AuxInfo	1/0/N:10,11,12,7,8,1,2,3,4,5,9,6,13,14,15,16,17/E:(1,2)(6,7)(9,10)(15,16)/rA:31nCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;;;;d9;s6;s4s10;s5s11;s9s12;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;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;0,-4,0;1.7321,-3,0;0,3.0104,0;-2.3856,2.3732,0;1.735,2.0001,0;0,-3,0;-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;-.5,-4,0;.5,-4,0;0,-4.5,0;-.433,3.2604,0;
Duplicates	ChEBI194845
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194845.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194845.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194845.sdf