CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16003 (5332)

Formula C₉H₁₀O₄

MW 182.18

InChIKey JVGVDSSUAVXRDY-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 6

Unbranched_Chain 1

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 -0.47

logP 0.3802

PSA 77.76

MR 45.9786

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.83638

PM7_Total_Energy_ev -2421.78325

PM7_Electronic_Energy_ev -12339.99982

PM7_Dipole_Debye 4.0382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.452

PM7_LUMO_Energy_ev -0.338

PM7_COSMO_Area_square_ang 207.08

PM7_COSMO_Volue_cubic_ang 215.4

PM7_Electron_Affinity_ev 0.338

PM7_Ionization_Energy_ev 9.452

PM7_Energy_Gap_ev 9.114

PM7_Global_Hardness_ev 4.557

PM7_Global_Softness_ev 0.21944261575597981

PM7_Chemical_Potential_ev -4.895

PM7_Electronigativity_ev 4.895

PM7_Back_Donation_Energy_ev -1.13925

PM7_Electrophilicity_ev 2.629035001097213

OPENEYE_Name (2~{R})-2-hydroxy-3-(4-hydroxyphenyl)propanoic acid

SMILES c1cc(ccc1CC(C(=O)O)O)O

Canonical_SMILES OC(=O)[C@@H](Cc1ccc(cc1)O)O

InChI 1/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/f/h12H

InChI_3D 1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/t8-/m1/s1

AuxInfo 1/1/N:1,2,3,4,8,5,6,9,7,11,13,10,12/E:(1,2)(3,4)(12,13)/F:1,2,3,4,8,5,6,9,7,11,13,12,10/E:(1,2)(3,4)/rA:23cCCCCCCCCCOOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;d7;s6;s7;s9;s1;s2;s3;s4;s8;s8;s9;s11;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;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;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.433,3.2604,0;.866,-4,0;-1.25,-2.433,0;

Duplicates ChEBI16003;ChEBI17385_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16003.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16003.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16003.sdf

Formula	C₉H₁₀O₄
MW	182.18
InChIKey	JVGVDSSUAVXRDY-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	6
Unbranched_Chain	1
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	-0.47
logP	0.3802
PSA	77.76
MR	45.9786
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.83638
PM7_Total_Energy_ev	-2421.78325
PM7_Electronic_Energy_ev	-12339.99982
PM7_Dipole_Debye	4.0382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.452
PM7_LUMO_Energy_ev	-0.338
PM7_COSMO_Area_square_ang	207.08
PM7_COSMO_Volue_cubic_ang	215.4
PM7_Electron_Affinity_ev	0.338
PM7_Ionization_Energy_ev	9.452
PM7_Energy_Gap_ev	9.114
PM7_Global_Hardness_ev	4.557
PM7_Global_Softness_ev	0.21944261575597981
PM7_Chemical_Potential_ev	-4.895
PM7_Electronigativity_ev	4.895
PM7_Back_Donation_Energy_ev	-1.13925
PM7_Electrophilicity_ev	2.629035001097213
OPENEYE_Name	(2~{R})-2-hydroxy-3-(4-hydroxyphenyl)propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)O)O
Canonical_SMILES	OC(=O)[C@@H](Cc1ccc(cc1)O)O
InChI	1/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/f/h12H
InChI_3D	1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/t8-/m1/s1
AuxInfo	1/1/N:1,2,3,4,8,5,6,9,7,11,13,10,12/E:(1,2)(3,4)(12,13)/F:1,2,3,4,8,5,6,9,7,11,13,12,10/E:(1,2)(3,4)/rA:23cCCCCCCCCCOOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;d7;s6;s7;s9;s1;s2;s3;s4;s8;s8;s9;s11;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;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;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.433,3.2604,0;.866,-4,0;-1.25,-2.433,0;
Duplicates	ChEBI16003;ChEBI17385_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16003.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16003.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16003.sdf