CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10980 (4789)

Formula C₉H₉O₄

MW 181.17

InChIKey JVGVDSSUAVXRDY-VAMNWNGDNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.02

logP 0.3802

PSA 77.76

MR 45.9786

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.68476

PM7_Total_Energy_ev -2410.31361

PM7_Electronic_Energy_ev -12060.12454

PM7_Dipole_Debye 14.07242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.032

PM7_LUMO_Energy_ev 2.631

PM7_COSMO_Area_square_ang 203.44

PM7_COSMO_Volue_cubic_ang 209.63

PM7_Electron_Affinity_ev -2.631

PM7_Ionization_Energy_ev 5.032

PM7_Energy_Gap_ev 7.663

PM7_Global_Hardness_ev 3.8315

PM7_Global_Softness_ev 0.26099438862064467

PM7_Chemical_Potential_ev -1.2005

PM7_Electronigativity_ev 1.2005

PM7_Back_Donation_Energy_ev -0.957875

PM7_Electrophilicity_ev 0.1880725890643351

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

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)/p-1/fC9H9O4/q-1

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:1,2,3,4,8,5,6,9,7,12,13,10,11/E:(1,2)(3,4)(12,13)/F:m/E:m/rA:22cCCCCCCCCCO-OOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s7;d7;s6;s9;s1;s2;s3;s4;s8;s8;s9;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;-.866,-3.5,0;0,3.0104,0;-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;-1.25,-2.433,0;

Duplicates ChEBI10980;ChEBI36659_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10980.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10980.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10980.sdf

Formula	C₉H₉O₄
MW	181.17
InChIKey	JVGVDSSUAVXRDY-VAMNWNGDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.02
logP	0.3802
PSA	77.76
MR	45.9786
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.68476
PM7_Total_Energy_ev	-2410.31361
PM7_Electronic_Energy_ev	-12060.12454
PM7_Dipole_Debye	14.07242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.032
PM7_LUMO_Energy_ev	2.631
PM7_COSMO_Area_square_ang	203.44
PM7_COSMO_Volue_cubic_ang	209.63
PM7_Electron_Affinity_ev	-2.631
PM7_Ionization_Energy_ev	5.032
PM7_Energy_Gap_ev	7.663
PM7_Global_Hardness_ev	3.8315
PM7_Global_Softness_ev	0.26099438862064467
PM7_Chemical_Potential_ev	-1.2005
PM7_Electronigativity_ev	1.2005
PM7_Back_Donation_Energy_ev	-0.957875
PM7_Electrophilicity_ev	0.1880725890643351
OPENEYE_Name	(2~{R})-2-hydroxy-3-(4-hydroxyphenyl)propanoate
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)/p-1/fC9H9O4/q-1
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:1,2,3,4,8,5,6,9,7,12,13,10,11/E:(1,2)(3,4)(12,13)/F:m/E:m/rA:22cCCCCCCCCCO-OOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s7;d7;s6;s9;s1;s2;s3;s4;s8;s8;s9;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;-.866,-3.5,0;0,3.0104,0;-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;-1.25,-2.433,0;
Duplicates	ChEBI10980;ChEBI36659_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10980.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10980.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10980.sdf