CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10046 (4618)

Formula C₁₄H₁₂O₄

MW 244.25

InChIKey ZLZFXXJOALTVDA-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 2.5297

PSA 67.51

MR 67.2953

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.45797

PM7_Total_Energy_ev -3059.74601

PM7_Electronic_Energy_ev -18157.1772

PM7_Dipole_Debye 3.26955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.644

PM7_LUMO_Energy_ev -1.648

PM7_COSMO_Area_square_ang 277.15

PM7_COSMO_Volue_cubic_ang 306.11

PM7_Electron_Affinity_ev 1.648

PM7_Ionization_Energy_ev 9.644

PM7_Energy_Gap_ev 7.996

PM7_Global_Hardness_ev 3.998

PM7_Global_Softness_ev 0.25012506253126565

PM7_Chemical_Potential_ev -5.646

PM7_Electronigativity_ev 5.646

PM7_Back_Donation_Energy_ev -0.9995

PM7_Electrophilicity_ev 3.986657828914457

OPENEYE_Name (~{E})-3-[5-[(~{Z})-hept-4-en-2-ynoyl]-2-furyl]prop-2-enoic acid

SMILES C(#CC(=O)c1ccc(o1)C=CC(=O)O)C=CCC

Canonical_SMILES CC/C=CC#CC(=O)c1ccc(o1)/C=C/C(=O)O

InChI 1/C14H12O4/c1-2-3-4-5-6-12(15)13-9-7-11(18-13)8-10-14(16)17/h3-4,7-10H,2H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C14H12O4/c1-2-3-4-5-6-12(15)13-9-7-11(18-13)8-10-14(16)17/h3-4,7-10H,2H2,1H3,(H,16,17)/b4-3-,10-8+

AuxInfo 1/1/N:13,14,10,7,1,2,3,8,4,9,5,11,6,12,15,16,18,17/E:(16,17)/F:13,14,10,7,1,2,3,8,4,9,5,11,6,12,15,18,16,17/rA:30nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:t1;;s3;d3;d4;s1;s5;w8;w7;s2s6;s9;;s10s13;d11;d12;s5s6;s12;s3;s4;s7;s8;s9;s10;s13;s13;s13;s14;s14;s18;/rC:3.7492,-.0809,0;3.007,.5893,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.4914,-.751,0;-1.2577,1.2604,0;-2.0006,.591,0;5.4429,-.4433,0;2.2648,1.2595,0;-2.9517,.8996,0;5.8615,1.5124,0;5.6522,.5345,0;2.4741,2.2373,0;-3.1601,1.8777,0;.5008,1.5426,0;-3.6946,.2302,0;-.2944,-.4041,0;1.2949,-.4049,0;4.3868,-1.24,0;-1.3618,1.7495,0;-1.8964,.102,0;5.814,-.7784,0;6.3504,1.4077,0;5.3725,1.617,0;5.9661,2.0013,0;6.1411,.4299,0;5.1633,.6391,0;-4.1702,.3845,0;

Duplicates ChEBI10046;ChEBI174257;ChEBI187264

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10046.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10046.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10046.sdf

Formula	C₁₄H₁₂O₄
MW	244.25
InChIKey	ZLZFXXJOALTVDA-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	2.5297
PSA	67.51
MR	67.2953
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.45797
PM7_Total_Energy_ev	-3059.74601
PM7_Electronic_Energy_ev	-18157.1772
PM7_Dipole_Debye	3.26955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.644
PM7_LUMO_Energy_ev	-1.648
PM7_COSMO_Area_square_ang	277.15
PM7_COSMO_Volue_cubic_ang	306.11
PM7_Electron_Affinity_ev	1.648
PM7_Ionization_Energy_ev	9.644
PM7_Energy_Gap_ev	7.996
PM7_Global_Hardness_ev	3.998
PM7_Global_Softness_ev	0.25012506253126565
PM7_Chemical_Potential_ev	-5.646
PM7_Electronigativity_ev	5.646
PM7_Back_Donation_Energy_ev	-0.9995
PM7_Electrophilicity_ev	3.986657828914457
OPENEYE_Name	(~{E})-3-[5-[(~{Z})-hept-4-en-2-ynoyl]-2-furyl]prop-2-enoic acid
SMILES	C(#CC(=O)c1ccc(o1)C=CC(=O)O)C=CCC
Canonical_SMILES	CC/C=CC#CC(=O)c1ccc(o1)/C=C/C(=O)O
InChI	1/C14H12O4/c1-2-3-4-5-6-12(15)13-9-7-11(18-13)8-10-14(16)17/h3-4,7-10H,2H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C14H12O4/c1-2-3-4-5-6-12(15)13-9-7-11(18-13)8-10-14(16)17/h3-4,7-10H,2H2,1H3,(H,16,17)/b4-3-,10-8+
AuxInfo	1/1/N:13,14,10,7,1,2,3,8,4,9,5,11,6,12,15,16,18,17/E:(16,17)/F:13,14,10,7,1,2,3,8,4,9,5,11,6,12,15,18,16,17/rA:30nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:t1;;s3;d3;d4;s1;s5;w8;w7;s2s6;s9;;s10s13;d11;d12;s5s6;s12;s3;s4;s7;s8;s9;s10;s13;s13;s13;s14;s14;s18;/rC:3.7492,-.0809,0;3.007,.5893,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.4914,-.751,0;-1.2577,1.2604,0;-2.0006,.591,0;5.4429,-.4433,0;2.2648,1.2595,0;-2.9517,.8996,0;5.8615,1.5124,0;5.6522,.5345,0;2.4741,2.2373,0;-3.1601,1.8777,0;.5008,1.5426,0;-3.6946,.2302,0;-.2944,-.4041,0;1.2949,-.4049,0;4.3868,-1.24,0;-1.3618,1.7495,0;-1.8964,.102,0;5.814,-.7784,0;6.3504,1.4077,0;5.3725,1.617,0;5.9661,2.0013,0;6.1411,.4299,0;5.1633,.6391,0;-4.1702,.3845,0;
Duplicates	ChEBI10046;ChEBI174257;ChEBI187264
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10046.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10046.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10046.sdf