CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31113 (9124)

Formula C₁₄H₁₆O₄

MW 248.28

InChIKey VRMYGSOHQOAIFX-HCKMINDGNA-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 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 2.0971

PSA 74.6

MR 68.7368

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.68174

PM7_Total_Energy_ev -3116.7083

PM7_Electronic_Energy_ev -19391.20707

PM7_Dipole_Debye 0.74133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.088

PM7_LUMO_Energy_ev -0.773

PM7_COSMO_Area_square_ang 289.82

PM7_COSMO_Volue_cubic_ang 309.41

PM7_Electron_Affinity_ev 0.773

PM7_Ionization_Energy_ev 9.088

PM7_Energy_Gap_ev 8.315

PM7_Global_Hardness_ev 4.1575

PM7_Global_Softness_ev 0.24052916416115455

PM7_Chemical_Potential_ev -4.9305

PM7_Electronigativity_ev 4.9305

PM7_Back_Donation_Energy_ev -1.039375

PM7_Electrophilicity_ev 2.9236115754660252

OPENEYE_Name 3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxo-propanoic acid

SMILES c1cc(c(cc1CC(=O)C(=O)O)CC=C(C)C)O

Canonical_SMILES CC(=CCc1cc(ccc1O)CC(=O)C(=O)O)C

InChI 1/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)/f/h17H

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

AuxInfo 1/1/N:11,12,7,1,13,2,3,14,8,4,5,6,9,10,17,15,16,18/E:(1,2)(17,18)/F:11,12,7,1,13,2,3,14,8,4,5,6,9,10,17,15,18,16/E:(1,2)/rA:34nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;d7;;s9;s8;s8;s5s7;s4s9;d9;d10;s6;s10;s1;s2;s3;s7;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;3.467,1.995,0;0,-2,0;-.866,-2.5,0;4.3345,2.4925,0;3.4641,.995,0;1.735,2.0001,0;0,-1,0;.866,-2.5,0;-1.7321,-2,0;0,3.0104,0;-.866,-3.5,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.604,2.9976,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;3.9641,.9936,0;2.9641,.9965,0;3.4626,.495,0;1.4863,2.4339,0;1.9837,1.5664,0;.5,-1,0;-.5,-1,0;-.433,3.2604,0;-1.299,-3.75,0;

Duplicates ChEBI31113

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31113.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31113.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31113.sdf

Formula	C₁₄H₁₆O₄
MW	248.28
InChIKey	VRMYGSOHQOAIFX-HCKMINDGNA-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	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	2.0971
PSA	74.6
MR	68.7368
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.68174
PM7_Total_Energy_ev	-3116.7083
PM7_Electronic_Energy_ev	-19391.20707
PM7_Dipole_Debye	0.74133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.088
PM7_LUMO_Energy_ev	-0.773
PM7_COSMO_Area_square_ang	289.82
PM7_COSMO_Volue_cubic_ang	309.41
PM7_Electron_Affinity_ev	0.773
PM7_Ionization_Energy_ev	9.088
PM7_Energy_Gap_ev	8.315
PM7_Global_Hardness_ev	4.1575
PM7_Global_Softness_ev	0.24052916416115455
PM7_Chemical_Potential_ev	-4.9305
PM7_Electronigativity_ev	4.9305
PM7_Back_Donation_Energy_ev	-1.039375
PM7_Electrophilicity_ev	2.9236115754660252
OPENEYE_Name	3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxo-propanoic acid
SMILES	c1cc(c(cc1CC(=O)C(=O)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1cc(ccc1O)CC(=O)C(=O)O)C
InChI	1/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)
AuxInfo	1/1/N:11,12,7,1,13,2,3,14,8,4,5,6,9,10,17,15,16,18/E:(1,2)(17,18)/F:11,12,7,1,13,2,3,14,8,4,5,6,9,10,17,15,18,16/E:(1,2)/rA:34nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;d7;;s9;s8;s8;s5s7;s4s9;d9;d10;s6;s10;s1;s2;s3;s7;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;3.467,1.995,0;0,-2,0;-.866,-2.5,0;4.3345,2.4925,0;3.4641,.995,0;1.735,2.0001,0;0,-1,0;.866,-2.5,0;-1.7321,-2,0;0,3.0104,0;-.866,-3.5,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.604,2.9976,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;3.9641,.9936,0;2.9641,.9965,0;3.4626,.495,0;1.4863,2.4339,0;1.9837,1.5664,0;.5,-1,0;-.5,-1,0;-.433,3.2604,0;-1.299,-3.75,0;
Duplicates	ChEBI31113
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31113.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31113.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31113.sdf