CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193994_s0 (107334)

Formula C₉H₁₀O₅

MW 198.18

InChIKey HLBBQXTYDWELLT-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.36

logP 0.5188

PSA 86.99

MR 47.6636

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.60898

PM7_Total_Energy_ev -2716.82504

PM7_Electronic_Energy_ev -14523.60816

PM7_Dipole_Debye 5.03226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.381

PM7_LUMO_Energy_ev -0.311

PM7_COSMO_Area_square_ang 213.74

PM7_COSMO_Volue_cubic_ang 222.28

PM7_Electron_Affinity_ev 0.311

PM7_Ionization_Energy_ev 9.381

PM7_Energy_Gap_ev 9.07

PM7_Global_Hardness_ev 4.535

PM7_Global_Softness_ev 0.2205071664829107

PM7_Chemical_Potential_ev -4.846

PM7_Electronigativity_ev 4.846

PM7_Back_Donation_Energy_ev -1.13375

PM7_Electrophilicity_ev 2.5891638368246968

OPENEYE_Name (2~{S})-2-hydroxy-2-(2-hydroxy-4-methoxy-phenyl)acetic acid

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

Canonical_SMILES COc1ccc(c(c1)O)[C@@H](C(=O)O)O

InChI 1/C9H10O5/c1-14-5-2-3-6(7(10)4-5)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C9H10O5/c1-14-5-2-3-6(7(10)4-5)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m0/s1

AuxInfo 1/1/N:8,2,1,3,5,4,6,9,7,11,13,10,12,14/E:(12,13)/F:8,2,1,3,5,4,6,9,7,11,13,12,10,14/rA:24cCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s4s7;d7;s6;s7;s9;s5s8;s1;s2;s3;s8;s8;s8;s9;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;1.7313,-1.0038,0;-1.735,2.0001,0;-2.6054,3.4976,0;0,3.0104,0;-3.467,1.995,0;-2.2324,1.1326,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-1.4863,2.4339,0;-.433,3.2604,0;-3.9008,2.2438,0;-2.7324,1.1312,0;

Duplicates ChEBI193994_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193994_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193994_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193994_s0.sdf

Formula	C₉H₁₀O₅
MW	198.18
InChIKey	HLBBQXTYDWELLT-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.36
logP	0.5188
PSA	86.99
MR	47.6636
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.60898
PM7_Total_Energy_ev	-2716.82504
PM7_Electronic_Energy_ev	-14523.60816
PM7_Dipole_Debye	5.03226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.381
PM7_LUMO_Energy_ev	-0.311
PM7_COSMO_Area_square_ang	213.74
PM7_COSMO_Volue_cubic_ang	222.28
PM7_Electron_Affinity_ev	0.311
PM7_Ionization_Energy_ev	9.381
PM7_Energy_Gap_ev	9.07
PM7_Global_Hardness_ev	4.535
PM7_Global_Softness_ev	0.2205071664829107
PM7_Chemical_Potential_ev	-4.846
PM7_Electronigativity_ev	4.846
PM7_Back_Donation_Energy_ev	-1.13375
PM7_Electrophilicity_ev	2.5891638368246968
OPENEYE_Name	(2~{S})-2-hydroxy-2-(2-hydroxy-4-methoxy-phenyl)acetic acid
SMILES	c1cc(cc(c1C(C(=O)O)O)O)OC
Canonical_SMILES	COc1ccc(c(c1)O)[C@@H](C(=O)O)O
InChI	1/C9H10O5/c1-14-5-2-3-6(7(10)4-5)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C9H10O5/c1-14-5-2-3-6(7(10)4-5)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m0/s1
AuxInfo	1/1/N:8,2,1,3,5,4,6,9,7,11,13,10,12,14/E:(12,13)/F:8,2,1,3,5,4,6,9,7,11,13,12,10,14/rA:24cCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s4s7;d7;s6;s7;s9;s5s8;s1;s2;s3;s8;s8;s8;s9;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;1.7313,-1.0038,0;-1.735,2.0001,0;-2.6054,3.4976,0;0,3.0104,0;-3.467,1.995,0;-2.2324,1.1326,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-1.4863,2.4339,0;-.433,3.2604,0;-3.9008,2.2438,0;-2.7324,1.1312,0;
Duplicates	ChEBI193994_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193994_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193994_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193994_s0.sdf