CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192122 (105783)

Formula C₁₃H₁₆O₅

MW 252.27

InChIKey JGBMKZWTRNSXQV-WYUMXYHSNA-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 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.42

logP 1.9392

PSA 97.99

MR 67.7758

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.50379

PM7_Total_Energy_ev -3289.98049

PM7_Electronic_Energy_ev -21008.62967

PM7_Dipole_Debye 3.45247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.029

PM7_LUMO_Energy_ev -0.088

PM7_COSMO_Area_square_ang 274.19

PM7_COSMO_Volue_cubic_ang 300.27

PM7_Electron_Affinity_ev 0.088

PM7_Ionization_Energy_ev 9.029

PM7_Energy_Gap_ev 8.941

PM7_Global_Hardness_ev 4.4705

PM7_Global_Softness_ev 0.2236886254333967

PM7_Chemical_Potential_ev -4.5585

PM7_Electronigativity_ev 4.5585

PM7_Back_Donation_Energy_ev -1.117625

PM7_Electrophilicity_ev 2.3241161223576783

OPENEYE_Name 2-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]acetic acid

SMILES c1c(c(c(c(c1O)CC(=O)O)O)CC=C(C)C)O

Canonical_SMILES OC(=O)Cc1c(O)cc(c(c1O)CC=C(C)C)O

InChI 1/C13H16O5/c1-7(2)3-4-8-10(14)6-11(15)9(13(8)18)5-12(16)17/h3,6,14-15,18H,4-5H2,1-2H3,(H,16,17)/f/h16H

InChI_3D 1S/C13H16O5/c1-7(2)3-4-8-10(14)6-11(15)9(13(8)18)5-12(16)17/h3,6,14-15,18H,4-5H2,1-2H3,(H,16,17)

AuxInfo 1/1/N:10,11,7,12,13,1,8,2,3,4,5,9,6,15,16,14,18,17/E:(1,2)(16,17)/F:10,11,7,12,13,1,8,2,3,4,5,9,6,15,16,18,14,17/E:(1,2)/rA:34nCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;;s8;s8;s2s7;s3s9;d9;s4;s5;s6;s9;s1;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.6025,2.4976,0;-3.467,1.995,0;2.6025,2.4976,0;-4.3345,2.4925,0;-3.4641,.995,0;-1.735,2.0001,0;1.735,2.0001,0;3.467,1.995,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;2.6054,3.4976,0;0,-.5,0;-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;1.4863,2.4339,0;1.9837,1.5664,0;-1.7321,-.5038,0;2.1662,.2456,0;-.433,3.2604,0;3.0392,3.7463,0;

Duplicates ChEBI192122

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192122.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192122.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192122.sdf

Formula	C₁₃H₁₆O₅
MW	252.27
InChIKey	JGBMKZWTRNSXQV-WYUMXYHSNA-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	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.42
logP	1.9392
PSA	97.99
MR	67.7758
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.50379
PM7_Total_Energy_ev	-3289.98049
PM7_Electronic_Energy_ev	-21008.62967
PM7_Dipole_Debye	3.45247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.029
PM7_LUMO_Energy_ev	-0.088
PM7_COSMO_Area_square_ang	274.19
PM7_COSMO_Volue_cubic_ang	300.27
PM7_Electron_Affinity_ev	0.088
PM7_Ionization_Energy_ev	9.029
PM7_Energy_Gap_ev	8.941
PM7_Global_Hardness_ev	4.4705
PM7_Global_Softness_ev	0.2236886254333967
PM7_Chemical_Potential_ev	-4.5585
PM7_Electronigativity_ev	4.5585
PM7_Back_Donation_Energy_ev	-1.117625
PM7_Electrophilicity_ev	2.3241161223576783
OPENEYE_Name	2-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]acetic acid
SMILES	c1c(c(c(c(c1O)CC(=O)O)O)CC=C(C)C)O
Canonical_SMILES	OC(=O)Cc1c(O)cc(c(c1O)CC=C(C)C)O
InChI	1/C13H16O5/c1-7(2)3-4-8-10(14)6-11(15)9(13(8)18)5-12(16)17/h3,6,14-15,18H,4-5H2,1-2H3,(H,16,17)/f/h16H
InChI_3D	1S/C13H16O5/c1-7(2)3-4-8-10(14)6-11(15)9(13(8)18)5-12(16)17/h3,6,14-15,18H,4-5H2,1-2H3,(H,16,17)
AuxInfo	1/1/N:10,11,7,12,13,1,8,2,3,4,5,9,6,15,16,14,18,17/E:(1,2)(16,17)/F:10,11,7,12,13,1,8,2,3,4,5,9,6,15,16,18,14,17/E:(1,2)/rA:34nCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;;s8;s8;s2s7;s3s9;d9;s4;s5;s6;s9;s1;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.6025,2.4976,0;-3.467,1.995,0;2.6025,2.4976,0;-4.3345,2.4925,0;-3.4641,.995,0;-1.735,2.0001,0;1.735,2.0001,0;3.467,1.995,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;2.6054,3.4976,0;0,-.5,0;-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;1.4863,2.4339,0;1.9837,1.5664,0;-1.7321,-.5038,0;2.1662,.2456,0;-.433,3.2604,0;3.0392,3.7463,0;
Duplicates	ChEBI192122
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192122.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192122.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192122.sdf