CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31112_s0 (9123)

Formula C₁₃H₁₆O₄

MW 236.27

InChIKey VBHJEUYYPUPECH-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 7

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 0.62

logP 2.0189

PSA 77.76

MR 64.8916

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.62428

PM7_Total_Energy_ev -2994.19343

PM7_Electronic_Energy_ev -18705.15217

PM7_Dipole_Debye 2.29726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.168

PM7_LUMO_Energy_ev -0.05

PM7_COSMO_Area_square_ang 270.79

PM7_COSMO_Volue_cubic_ang 293.65

PM7_Electron_Affinity_ev 0.05

PM7_Ionization_Energy_ev 9.168

PM7_Energy_Gap_ev 9.118

PM7_Global_Hardness_ev 4.559

PM7_Global_Softness_ev 0.21934634788330773

PM7_Chemical_Potential_ev -4.609

PM7_Electronigativity_ev 4.609

PM7_Back_Donation_Energy_ev -1.13975

PM7_Electrophilicity_ev 2.329774182934854

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

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

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

InChI 1/C13H16O4/c1-8(2)3-4-9-7-10(5-6-11(9)14)12(15)13(16)17/h3,5-7,12,14-15H,4H2,1-2H3,(H,16,17)/f/h16H

InChI_3D 1S/C13H16O4/c1-8(2)3-4-9-7-10(5-6-11(9)14)12(15)13(16)17/h3,5-7,12,14-15H,4H2,1-2H3,(H,16,17)/t12-/m0/s1

AuxInfo 1/1/N:10,11,7,12,1,2,3,8,5,4,6,13,9,15,17,14,16/E:(1,2)(16,17)/F:10,11,7,12,1,2,3,8,5,4,6,13,9,15,17,16,14/E:(1,2)/rA:33cCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;d7;;s8;s8;s5s7;s4s9;d9;s6;s9;s13;s1;s2;s3;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s15;s16;s17;/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;4.3345,2.4925,0;3.4641,.995,0;1.735,2.0001,0;0,-1,0;-.866,-2.5,0;0,3.0104,0;.866,-2.5,0;1,-1,0;-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;-.433,3.2604,0;.866,-3,0;1.25,-1.433,0;

Duplicates ChEBI31112_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31112_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31112_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31112_s0.sdf

Formula	C₁₃H₁₆O₄
MW	236.27
InChIKey	VBHJEUYYPUPECH-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	7
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	0.62
logP	2.0189
PSA	77.76
MR	64.8916
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.62428
PM7_Total_Energy_ev	-2994.19343
PM7_Electronic_Energy_ev	-18705.15217
PM7_Dipole_Debye	2.29726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.168
PM7_LUMO_Energy_ev	-0.05
PM7_COSMO_Area_square_ang	270.79
PM7_COSMO_Volue_cubic_ang	293.65
PM7_Electron_Affinity_ev	0.05
PM7_Ionization_Energy_ev	9.168
PM7_Energy_Gap_ev	9.118
PM7_Global_Hardness_ev	4.559
PM7_Global_Softness_ev	0.21934634788330773
PM7_Chemical_Potential_ev	-4.609
PM7_Electronigativity_ev	4.609
PM7_Back_Donation_Energy_ev	-1.13975
PM7_Electrophilicity_ev	2.329774182934854
OPENEYE_Name	(2~{S})-2-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]acetic acid
SMILES	c1cc(c(cc1C(C(=O)O)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1cc(ccc1O)[C@@H](C(=O)O)O)C
InChI	1/C13H16O4/c1-8(2)3-4-9-7-10(5-6-11(9)14)12(15)13(16)17/h3,5-7,12,14-15H,4H2,1-2H3,(H,16,17)/f/h16H
InChI_3D	1S/C13H16O4/c1-8(2)3-4-9-7-10(5-6-11(9)14)12(15)13(16)17/h3,5-7,12,14-15H,4H2,1-2H3,(H,16,17)/t12-/m0/s1
AuxInfo	1/1/N:10,11,7,12,1,2,3,8,5,4,6,13,9,15,17,14,16/E:(1,2)(16,17)/F:10,11,7,12,1,2,3,8,5,4,6,13,9,15,17,16,14/E:(1,2)/rA:33cCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;d7;;s8;s8;s5s7;s4s9;d9;s6;s9;s13;s1;s2;s3;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s15;s16;s17;/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;4.3345,2.4925,0;3.4641,.995,0;1.735,2.0001,0;0,-1,0;-.866,-2.5,0;0,3.0104,0;.866,-2.5,0;1,-1,0;-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;-.433,3.2604,0;.866,-3,0;1.25,-1.433,0;
Duplicates	ChEBI31112_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31112_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31112_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31112_s0.sdf