CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6856 (3102)

Formula C₁₀H₁₀O₄

MW 194.19

InChIKey OCNYGKNIVPVPPX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 1.284

PSA 66.76

MR 51.478

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.53983

PM7_Total_Energy_ev -2543.78938

PM7_Electronic_Energy_ev -12991.11079

PM7_Dipole_Debye 1.99373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.052

PM7_LUMO_Energy_ev -0.899

PM7_COSMO_Area_square_ang 226.07

PM7_COSMO_Volue_cubic_ang 225.3

PM7_Electron_Affinity_ev 0.899

PM7_Ionization_Energy_ev 9.052

PM7_Energy_Gap_ev 8.153

PM7_Global_Hardness_ev 4.0765

PM7_Global_Softness_ev 0.24530847540782533

PM7_Chemical_Potential_ev -4.9755

PM7_Electronigativity_ev 4.9755

PM7_Back_Donation_Energy_ev -1.019125

PM7_Electrophilicity_ev 3.03637927756654

OPENEYE_Name methyl (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate

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

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

InChI 1/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3

InChI_3D 1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3/b5-3+

AuxInfo 1/0/N:10,1,7,2,8,3,4,5,6,9,12,13,11,14/rA:24nCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;d9;s5;s6;s9s10;s1;s2;s3;s7;s8;s10;s10;s10;s12;s13;/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;4.3287,-1.5075,0;4.3316,.4925,0;-1.735,2.0001,0;0,3.0104,0;3.4634,-1.0063,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;4.5793,-1.0749,0;4.0781,-1.9402,0;4.7613,-1.7582,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI6856

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6856.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6856.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6856.sdf

Formula	C₁₀H₁₀O₄
MW	194.19
InChIKey	OCNYGKNIVPVPPX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	1.284
PSA	66.76
MR	51.478
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.53983
PM7_Total_Energy_ev	-2543.78938
PM7_Electronic_Energy_ev	-12991.11079
PM7_Dipole_Debye	1.99373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.052
PM7_LUMO_Energy_ev	-0.899
PM7_COSMO_Area_square_ang	226.07
PM7_COSMO_Volue_cubic_ang	225.3
PM7_Electron_Affinity_ev	0.899
PM7_Ionization_Energy_ev	9.052
PM7_Energy_Gap_ev	8.153
PM7_Global_Hardness_ev	4.0765
PM7_Global_Softness_ev	0.24530847540782533
PM7_Chemical_Potential_ev	-4.9755
PM7_Electronigativity_ev	4.9755
PM7_Back_Donation_Energy_ev	-1.019125
PM7_Electrophilicity_ev	3.03637927756654
OPENEYE_Name	methyl (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES	c1cc(c(cc1C=CC(=O)OC)O)O
Canonical_SMILES	COC(=O)/C=C/c1ccc(c(c1)O)O
InChI	1/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3
InChI_3D	1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3/b5-3+
AuxInfo	1/0/N:10,1,7,2,8,3,4,5,6,9,12,13,11,14/rA:24nCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;d9;s5;s6;s9s10;s1;s2;s3;s7;s8;s10;s10;s10;s12;s13;/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;4.3287,-1.5075,0;4.3316,.4925,0;-1.735,2.0001,0;0,3.0104,0;3.4634,-1.0063,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;4.5793,-1.0749,0;4.0781,-1.9402,0;4.7613,-1.7582,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI6856
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6856.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6856.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6856.sdf