CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184326_s0 (99065)

Formula C₈H₈O₅

MW 184.15

InChIKey MKYYZQIFQZZOSB-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.1

logP 0.2158

PSA 97.99

MR 43.1946

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.07156

PM7_Total_Energy_ev -2567.32516

PM7_Electronic_Energy_ev -12980.00633

PM7_Dipole_Debye 3.7792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.55

PM7_LUMO_Energy_ev -0.509

PM7_COSMO_Area_square_ang 193.96

PM7_COSMO_Volue_cubic_ang 200.86

PM7_Electron_Affinity_ev 0.509

PM7_Ionization_Energy_ev 9.55

PM7_Energy_Gap_ev 9.041

PM7_Global_Hardness_ev 4.5205

PM7_Global_Softness_ev 0.22121446742616968

PM7_Chemical_Potential_ev -5.0295

PM7_Electronigativity_ev 5.0295

PM7_Back_Donation_Energy_ev -1.130125

PM7_Electrophilicity_ev 2.7979062327176196

OPENEYE_Name (2~{S})-2-(2,4-dihydroxyphenyl)-2-hydroxy-acetic acid

SMILES c1cc(cc(c1C(C(=O)O)O)O)O

Canonical_SMILES OC(=O)[C@H](c1ccc(cc1O)O)O

InChI 1/C8H8O5/c9-4-1-2-5(6(10)3-4)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)/f/h12H

InChI_3D 1S/C8H8O5/c9-4-1-2-5(6(10)3-4)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)/t7-/m0/s1

AuxInfo 1/1/N:2,1,3,5,4,6,8,7,10,11,13,9,12/E:(12,13)/F:2,1,3,5,4,6,8,7,10,11,13,12,9/rA:21cCCCCCCCCOOOOOHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s4s7;d7;s5;s6;s7;s8;s1;s2;s3;s8;s10;s11;s12;s13;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.6025,2.4976,0;-1.735,2.0001,0;-2.6054,3.4976,0;1.7328,-.0038,0;0,3.0104,0;-3.467,1.995,0;-2.2324,1.1326,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.4863,2.4339,0;2.1662,.2456,0;-.433,3.2604,0;-3.9008,2.2438,0;-2.7324,1.1312,0;

Duplicates ChEBI184326_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184326_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184326_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184326_s0.sdf

Formula	C₈H₈O₅
MW	184.15
InChIKey	MKYYZQIFQZZOSB-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.1
logP	0.2158
PSA	97.99
MR	43.1946
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.07156
PM7_Total_Energy_ev	-2567.32516
PM7_Electronic_Energy_ev	-12980.00633
PM7_Dipole_Debye	3.7792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.55
PM7_LUMO_Energy_ev	-0.509
PM7_COSMO_Area_square_ang	193.96
PM7_COSMO_Volue_cubic_ang	200.86
PM7_Electron_Affinity_ev	0.509
PM7_Ionization_Energy_ev	9.55
PM7_Energy_Gap_ev	9.041
PM7_Global_Hardness_ev	4.5205
PM7_Global_Softness_ev	0.22121446742616968
PM7_Chemical_Potential_ev	-5.0295
PM7_Electronigativity_ev	5.0295
PM7_Back_Donation_Energy_ev	-1.130125
PM7_Electrophilicity_ev	2.7979062327176196
OPENEYE_Name	(2~{S})-2-(2,4-dihydroxyphenyl)-2-hydroxy-acetic acid
SMILES	c1cc(cc(c1C(C(=O)O)O)O)O
Canonical_SMILES	OC(=O)[C@H](c1ccc(cc1O)O)O
InChI	1/C8H8O5/c9-4-1-2-5(6(10)3-4)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)/f/h12H
InChI_3D	1S/C8H8O5/c9-4-1-2-5(6(10)3-4)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)/t7-/m0/s1
AuxInfo	1/1/N:2,1,3,5,4,6,8,7,10,11,13,9,12/E:(12,13)/F:2,1,3,5,4,6,8,7,10,11,13,12,9/rA:21cCCCCCCCCOOOOOHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s4s7;d7;s5;s6;s7;s8;s1;s2;s3;s8;s10;s11;s12;s13;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.6025,2.4976,0;-1.735,2.0001,0;-2.6054,3.4976,0;1.7328,-.0038,0;0,3.0104,0;-3.467,1.995,0;-2.2324,1.1326,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.4863,2.4339,0;2.1662,.2456,0;-.433,3.2604,0;-3.9008,2.2438,0;-2.7324,1.1312,0;
Duplicates	ChEBI184326_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184326_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184326_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184326_s0.sdf