CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181726_s0 (97157)

Formula C₉H₁₀O₄

MW 182.18

InChIKey HXIPUYVSSGKLFF-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 5

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 -0.17

logP 0.6843

PSA 77.76

MR 45.8616

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.93124

PM7_Total_Energy_ev -2421.93106

PM7_Electronic_Energy_ev -12749.29198

PM7_Dipole_Debye 3.37442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.391

PM7_LUMO_Energy_ev -0.128

PM7_COSMO_Area_square_ang 201.4

PM7_COSMO_Volue_cubic_ang 210.82

PM7_Electron_Affinity_ev 0.128

PM7_Ionization_Energy_ev 9.391

PM7_Energy_Gap_ev 9.263

PM7_Global_Hardness_ev 4.6315

PM7_Global_Softness_ev 0.21591277124041888

PM7_Chemical_Potential_ev -4.7595

PM7_Electronigativity_ev 4.7595

PM7_Back_Donation_Energy_ev -1.157875

PM7_Electrophilicity_ev 2.4455187574220014

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

SMILES c1cc(ccc1C(C(=O)O)(C)O)O

Canonical_SMILES Oc1ccc(cc1)[C@](C(=O)O)(O)C

InChI 1/C9H10O4/c1-9(13,8(11)12)6-2-4-7(10)5-3-6/h2-5,10,13H,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C9H10O4/c1-9(13,8(11)12)6-2-4-7(10)5-3-6/h2-5,10,13H,1H3,(H,11,12)/t9-/m1/s1

AuxInfo 1/1/N:8,1,2,3,4,5,6,7,9,11,10,12,13/E:(2,3)(4,5)(11,12)/F:8,1,2,3,4,5,6,7,9,11,12,10,13/E:(2,3)(4,5)/rA:23cCCCCCCCCCOOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s7s8;d7;s6;s7;s9;s1;s2;s3;s4;s8;s8;s8;s11;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2.75,0;1,-1.75,0;0,-1.75,0;.866,-3.25,0;0,3.0104,0;-.866,-3.25,0;-1,-1.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;-.433,3.2604,0;-.866,-3.75,0;-1.25,-2.183,0;

Duplicates ChEBI181726_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181726_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181726_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181726_s0.sdf

Formula	C₉H₁₀O₄
MW	182.18
InChIKey	HXIPUYVSSGKLFF-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	5
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	-0.17
logP	0.6843
PSA	77.76
MR	45.8616
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.93124
PM7_Total_Energy_ev	-2421.93106
PM7_Electronic_Energy_ev	-12749.29198
PM7_Dipole_Debye	3.37442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.391
PM7_LUMO_Energy_ev	-0.128
PM7_COSMO_Area_square_ang	201.4
PM7_COSMO_Volue_cubic_ang	210.82
PM7_Electron_Affinity_ev	0.128
PM7_Ionization_Energy_ev	9.391
PM7_Energy_Gap_ev	9.263
PM7_Global_Hardness_ev	4.6315
PM7_Global_Softness_ev	0.21591277124041888
PM7_Chemical_Potential_ev	-4.7595
PM7_Electronigativity_ev	4.7595
PM7_Back_Donation_Energy_ev	-1.157875
PM7_Electrophilicity_ev	2.4455187574220014
OPENEYE_Name	(2~{R})-2-hydroxy-2-(4-hydroxyphenyl)propanoic acid
SMILES	c1cc(ccc1C(C(=O)O)(C)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@](C(=O)O)(O)C
InChI	1/C9H10O4/c1-9(13,8(11)12)6-2-4-7(10)5-3-6/h2-5,10,13H,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C9H10O4/c1-9(13,8(11)12)6-2-4-7(10)5-3-6/h2-5,10,13H,1H3,(H,11,12)/t9-/m1/s1
AuxInfo	1/1/N:8,1,2,3,4,5,6,7,9,11,10,12,13/E:(2,3)(4,5)(11,12)/F:8,1,2,3,4,5,6,7,9,11,12,10,13/E:(2,3)(4,5)/rA:23cCCCCCCCCCOOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s7s8;d7;s6;s7;s9;s1;s2;s3;s4;s8;s8;s8;s11;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2.75,0;1,-1.75,0;0,-1.75,0;.866,-3.25,0;0,3.0104,0;-.866,-3.25,0;-1,-1.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;-.433,3.2604,0;-.866,-3.75,0;-1.25,-2.183,0;
Duplicates	ChEBI181726_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181726_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181726_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181726_s0.sdf