CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184204_s0 (98931)

Formula C₁₄H₁₈O₄

MW 250.29

InChIKey DGQIBZIHFKWHCR-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

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 0.71

logP 1.8889

PSA 77.76

MR 69.6986

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.77708

PM7_Total_Energy_ev -3144.25482

PM7_Electronic_Energy_ev -20172.69834

PM7_Dipole_Debye 1.57824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.002

PM7_LUMO_Energy_ev 0.041

PM7_COSMO_Area_square_ang 293.05

PM7_COSMO_Volue_cubic_ang 317.91

PM7_Electron_Affinity_ev -0.041

PM7_Ionization_Energy_ev 9.002

PM7_Energy_Gap_ev 9.043

PM7_Global_Hardness_ev 4.5215

PM7_Global_Softness_ev 0.22116554240849276

PM7_Chemical_Potential_ev -4.4805

PM7_Electronigativity_ev 4.4805

PM7_Back_Donation_Energy_ev -1.130375

PM7_Electrophilicity_ev 2.2199358896383945

OPENEYE_Name (2~{S})-2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid

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

Canonical_SMILES CC(=CCc1cc(ccc1O)C[C@@H](C(=O)O)O)C

InChI 1/C14H18O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,13,15-16H,5,8H2,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C14H18O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,13,15-16H,5,8H2,1-2H3,(H,17,18)/t13-/m0/s1

AuxInfo 1/1/N:10,11,7,1,12,2,3,13,8,4,5,6,14,9,16,18,15,17/E:(1,2)(17,18)/F:10,11,7,1,12,2,3,13,8,4,5,6,14,9,16,18,17,15/E:(1,2)/rA:36cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;d7;;s8;s8;s5s7;s4;s9s13;d9;s6;s9;s14;s1;s2;s3;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s16;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,-3,0;4.3345,2.4925,0;3.4641,.995,0;1.735,2.0001,0;0,-1,0;0,-2,0;-.866,-3.5,0;0,3.0104,0;.866,-3.5,0;-1,-2,0;-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;.5,-2,0;-.433,3.2604,0;.866,-4,0;-1.25,-2.433,0;

Duplicates ChEBI184204_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184204_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184204_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184204_s0.sdf

Formula	C₁₄H₁₈O₄
MW	250.29
InChIKey	DGQIBZIHFKWHCR-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
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	0.71
logP	1.8889
PSA	77.76
MR	69.6986
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.77708
PM7_Total_Energy_ev	-3144.25482
PM7_Electronic_Energy_ev	-20172.69834
PM7_Dipole_Debye	1.57824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.002
PM7_LUMO_Energy_ev	0.041
PM7_COSMO_Area_square_ang	293.05
PM7_COSMO_Volue_cubic_ang	317.91
PM7_Electron_Affinity_ev	-0.041
PM7_Ionization_Energy_ev	9.002
PM7_Energy_Gap_ev	9.043
PM7_Global_Hardness_ev	4.5215
PM7_Global_Softness_ev	0.22116554240849276
PM7_Chemical_Potential_ev	-4.4805
PM7_Electronigativity_ev	4.4805
PM7_Back_Donation_Energy_ev	-1.130375
PM7_Electrophilicity_ev	2.2199358896383945
OPENEYE_Name	(2~{S})-2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid
SMILES	c1cc(c(cc1CC(C(=O)O)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1cc(ccc1O)C[C@@H](C(=O)O)O)C
InChI	1/C14H18O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,13,15-16H,5,8H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C14H18O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,13,15-16H,5,8H2,1-2H3,(H,17,18)/t13-/m0/s1
AuxInfo	1/1/N:10,11,7,1,12,2,3,13,8,4,5,6,14,9,16,18,15,17/E:(1,2)(17,18)/F:10,11,7,1,12,2,3,13,8,4,5,6,14,9,16,18,17,15/E:(1,2)/rA:36cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;d7;;s8;s8;s5s7;s4;s9s13;d9;s6;s9;s14;s1;s2;s3;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s16;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,-3,0;4.3345,2.4925,0;3.4641,.995,0;1.735,2.0001,0;0,-1,0;0,-2,0;-.866,-3.5,0;0,3.0104,0;.866,-3.5,0;-1,-2,0;-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;.5,-2,0;-.433,3.2604,0;.866,-4,0;-1.25,-2.433,0;
Duplicates	ChEBI184204_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184204_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184204_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184204_s0.sdf