CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8393 (3772)

Formula C₁₄H₁₆O₄

MW 248.28

InChIKey TTYOHMFLCXENHR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 3

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 1.83

logP 2.6204

PSA 66.76

MR 70.232

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.54551

PM7_Total_Energy_ev -3116.14519

PM7_Electronic_Energy_ev -18415.24966

PM7_Dipole_Debye 3.13435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.996

PM7_LUMO_Energy_ev -0.825

PM7_COSMO_Area_square_ang 298.87

PM7_COSMO_Volue_cubic_ang 307.16

PM7_Electron_Affinity_ev 0.825

PM7_Ionization_Energy_ev 8.996

PM7_Energy_Gap_ev 8.171

PM7_Global_Hardness_ev 4.0855

PM7_Global_Softness_ev 0.24476808224207564

PM7_Chemical_Potential_ev -4.9105

PM7_Electronigativity_ev 4.9105

PM7_Back_Donation_Energy_ev -1.021375

PM7_Electrophilicity_ev 2.9510476379880064

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

SMILES c1cc(c(cc1C=CC(=O)OCC=C(C)C)O)O

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

InChI 1/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3

InChI_3D 1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+

AuxInfo 1/0/N:12,13,1,7,2,8,9,14,3,10,4,5,6,11,16,17,15,18/E:(1,2)/rA:34nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;;d9;s8;s10;s10;s9;d11;s5;s6;s11s14;s1;s2;s3;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;4.3258,-3.5075,0;5.1925,-3.0088,0;2.5966,-1.505,0;5.194,-2.0088,0;6.0578,-3.51,0;3.4605,-3.0063,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;2.5952,-2.505,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;4.3251,-4.0075,0;4.694,-2.0081,0;5.694,-2.0095,0;5.1947,-1.5088,0;6.3085,-3.0774,0;5.8072,-3.9427,0;6.4905,-3.7607,0;3.7111,-2.5736,0;3.2099,-3.4389,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI8393

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8393.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8393.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8393.sdf

Formula	C₁₄H₁₆O₄
MW	248.28
InChIKey	TTYOHMFLCXENHR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	3
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	1.83
logP	2.6204
PSA	66.76
MR	70.232
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.54551
PM7_Total_Energy_ev	-3116.14519
PM7_Electronic_Energy_ev	-18415.24966
PM7_Dipole_Debye	3.13435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.996
PM7_LUMO_Energy_ev	-0.825
PM7_COSMO_Area_square_ang	298.87
PM7_COSMO_Volue_cubic_ang	307.16
PM7_Electron_Affinity_ev	0.825
PM7_Ionization_Energy_ev	8.996
PM7_Energy_Gap_ev	8.171
PM7_Global_Hardness_ev	4.0855
PM7_Global_Softness_ev	0.24476808224207564
PM7_Chemical_Potential_ev	-4.9105
PM7_Electronigativity_ev	4.9105
PM7_Back_Donation_Energy_ev	-1.021375
PM7_Electrophilicity_ev	2.9510476379880064
OPENEYE_Name	3-methylbut-2-enyl (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES	c1cc(c(cc1C=CC(=O)OCC=C(C)C)O)O
Canonical_SMILES	O=C(/C=C/c1ccc(c(c1)O)O)OCC=C(C)C
InChI	1/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3
InChI_3D	1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+
AuxInfo	1/0/N:12,13,1,7,2,8,9,14,3,10,4,5,6,11,16,17,15,18/E:(1,2)/rA:34nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;;d9;s8;s10;s10;s9;d11;s5;s6;s11s14;s1;s2;s3;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;4.3258,-3.5075,0;5.1925,-3.0088,0;2.5966,-1.505,0;5.194,-2.0088,0;6.0578,-3.51,0;3.4605,-3.0063,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;2.5952,-2.505,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;4.3251,-4.0075,0;4.694,-2.0081,0;5.694,-2.0095,0;5.1947,-1.5088,0;6.3085,-3.0774,0;5.8072,-3.9427,0;6.4905,-3.7607,0;3.7111,-2.5736,0;3.2099,-3.4389,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI8393
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8393.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8393.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8393.sdf