CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193343 (106693)

Formula C₁₄H₁₆O₄

MW 248.28

InChIKey WIONBNBDOOYIGS-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 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 1.9711

PSA 77.76

MR 70.0166

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.32903

PM7_Total_Energy_ev -3116.43292

PM7_Electronic_Energy_ev -19121.47296

PM7_Dipole_Debye 3.78605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.225

PM7_LUMO_Energy_ev -0.791

PM7_COSMO_Area_square_ang 291.15

PM7_COSMO_Volue_cubic_ang 308.07

PM7_Electron_Affinity_ev 0.791

PM7_Ionization_Energy_ev 9.225

PM7_Energy_Gap_ev 8.434

PM7_Global_Hardness_ev 4.217

PM7_Global_Softness_ev 0.23713540431586436

PM7_Chemical_Potential_ev -5.008

PM7_Electronigativity_ev 5.008

PM7_Back_Donation_Energy_ev -1.05425

PM7_Electrophilicity_ev 2.973685558453877

OPENEYE_Name (~{E})-3-[4-hydroxy-3-[(~{E})-4-hydroxy-3-methyl-but-2-enyl]phenyl]prop-2-enoic acid

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

Canonical_SMILES OC/C(=C/Cc1cc(/C=C/C(=O)O)ccc1O)/C

InChI 1/C14H16O4/c1-10(9-15)2-5-12-8-11(3-6-13(12)16)4-7-14(17)18/h2-4,6-8,15-16H,5,9H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C14H16O4/c1-10(9-15)2-5-12-8-11(3-6-13(12)16)4-7-14(17)18/h2-4,6-8,15-16H,5,9H2,1H3,(H,17,18)/b7-4+,10-2+

AuxInfo 1/1/N:12,9,1,7,13,2,8,3,14,10,4,5,6,11,18,16,15,17/E:(17,18)/F:12,9,1,7,13,2,8,3,14,10,4,5,6,11,18,16,17,15/rA:34nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;w7;;w9;s8;s10;s5s9;s10;d11;s6;s11;s14;s1;s2;s3;s7;s8;s9;s12;s12;s12;s13;s13;s14;s14;s16;s17;s18;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;2.6025,2.4976,0;3.467,1.995,0;.866,-2.5,0;4.3345,2.4925,0;1.735,2.0001,0;3.4641,.995,0;0,-3,0;0,3.0104,0;1.7321,-3,0;3.4611,-.005,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-.433,-1.25,0;1.299,-1.25,0;2.604,2.9976,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;1.4863,2.4339,0;1.9837,1.5664,0;3.9641,.9936,0;2.9641,.9965,0;-.433,3.2604,0;1.7321,-3.5,0;3.8934,-.2562,0;

Duplicates ChEBI193343;ChEBI193534

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193343.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193343.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193343.sdf

Formula	C₁₄H₁₆O₄
MW	248.28
InChIKey	WIONBNBDOOYIGS-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	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	1.9711
PSA	77.76
MR	70.0166
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.32903
PM7_Total_Energy_ev	-3116.43292
PM7_Electronic_Energy_ev	-19121.47296
PM7_Dipole_Debye	3.78605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.225
PM7_LUMO_Energy_ev	-0.791
PM7_COSMO_Area_square_ang	291.15
PM7_COSMO_Volue_cubic_ang	308.07
PM7_Electron_Affinity_ev	0.791
PM7_Ionization_Energy_ev	9.225
PM7_Energy_Gap_ev	8.434
PM7_Global_Hardness_ev	4.217
PM7_Global_Softness_ev	0.23713540431586436
PM7_Chemical_Potential_ev	-5.008
PM7_Electronigativity_ev	5.008
PM7_Back_Donation_Energy_ev	-1.05425
PM7_Electrophilicity_ev	2.973685558453877
OPENEYE_Name	(~{E})-3-[4-hydroxy-3-[(~{E})-4-hydroxy-3-methyl-but-2-enyl]phenyl]prop-2-enoic acid
SMILES	c1cc(c(cc1C=CC(=O)O)CC=C(C)CO)O
Canonical_SMILES	OC/C(=C/Cc1cc(/C=C/C(=O)O)ccc1O)/C
InChI	1/C14H16O4/c1-10(9-15)2-5-12-8-11(3-6-13(12)16)4-7-14(17)18/h2-4,6-8,15-16H,5,9H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C14H16O4/c1-10(9-15)2-5-12-8-11(3-6-13(12)16)4-7-14(17)18/h2-4,6-8,15-16H,5,9H2,1H3,(H,17,18)/b7-4+,10-2+
AuxInfo	1/1/N:12,9,1,7,13,2,8,3,14,10,4,5,6,11,18,16,15,17/E:(17,18)/F:12,9,1,7,13,2,8,3,14,10,4,5,6,11,18,16,17,15/rA:34nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;w7;;w9;s8;s10;s5s9;s10;d11;s6;s11;s14;s1;s2;s3;s7;s8;s9;s12;s12;s12;s13;s13;s14;s14;s16;s17;s18;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;2.6025,2.4976,0;3.467,1.995,0;.866,-2.5,0;4.3345,2.4925,0;1.735,2.0001,0;3.4641,.995,0;0,-3,0;0,3.0104,0;1.7321,-3,0;3.4611,-.005,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-.433,-1.25,0;1.299,-1.25,0;2.604,2.9976,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;1.4863,2.4339,0;1.9837,1.5664,0;3.9641,.9936,0;2.9641,.9965,0;-.433,3.2604,0;1.7321,-3.5,0;3.8934,-.2562,0;
Duplicates	ChEBI193343;ChEBI193534
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193343.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193343.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193343.sdf