CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27622_s0 (7725)

Formula C₉H₉O₅

MW 197.17

InChIKey CGQCWMIAEPEHNQ-PYDYHWIONA-M

Entry_Date 2023-11-01

Net_Charge -1

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 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.01

logP 0.5188

PSA 86.99

MR 47.6636

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.33603

PM7_Total_Energy_ev -2704.99568

PM7_Electronic_Energy_ev -14118.34178

PM7_Dipole_Debye 11.35398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.07

PM7_LUMO_Energy_ev 3.064

PM7_COSMO_Area_square_ang 212.61

PM7_COSMO_Volue_cubic_ang 217.99

PM7_Electron_Affinity_ev -3.064

PM7_Ionization_Energy_ev 5.07

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -1.003

PM7_Electronigativity_ev 1.003

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 0.12367949348414065

OPENEYE_Name (2~{R})-2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)acetate

SMILES c1cc(c(cc1C(C(=O)[O-])O)OC)O

Canonical_SMILES COc1cc(ccc1O)[C@H](C(=O)O)O

InChI 1/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/p-1/fC9H9O5/q-1

InChI_3D 1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m1/s1

AuxInfo 1/1/N:8,1,2,3,4,5,6,9,7,12,13,10,11,14/E:(12,13)/F:m/E:m/rA:23cCCCCCCCCCO-OOOOHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4s7;s7;d7;s5;s9;s6s8;s1;s2;s3;s8;s8;s8;s9;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;.866,3.5104,0;1.7328,-.0038,0;3.4648,-.0063,0;2.5966,-1.505,0;-1.735,2.0001,0;2.2341,.8615,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.4822,-.4364,0;-2.1673,1.7489,0;2.7341,.8608,0;

Duplicates ChEBI27622_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27622_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27622_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27622_s0.sdf

Formula	C₉H₉O₅
MW	197.17
InChIKey	CGQCWMIAEPEHNQ-PYDYHWIONA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.01
logP	0.5188
PSA	86.99
MR	47.6636
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.33603
PM7_Total_Energy_ev	-2704.99568
PM7_Electronic_Energy_ev	-14118.34178
PM7_Dipole_Debye	11.35398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.07
PM7_LUMO_Energy_ev	3.064
PM7_COSMO_Area_square_ang	212.61
PM7_COSMO_Volue_cubic_ang	217.99
PM7_Electron_Affinity_ev	-3.064
PM7_Ionization_Energy_ev	5.07
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-1.003
PM7_Electronigativity_ev	1.003
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	0.12367949348414065
OPENEYE_Name	(2~{R})-2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)acetate
SMILES	c1cc(c(cc1C(C(=O)[O-])O)OC)O
Canonical_SMILES	COc1cc(ccc1O)[C@H](C(=O)O)O
InChI	1/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/p-1/fC9H9O5/q-1
InChI_3D	1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m1/s1
AuxInfo	1/1/N:8,1,2,3,4,5,6,9,7,12,13,10,11,14/E:(12,13)/F:m/E:m/rA:23cCCCCCCCCCO-OOOOHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4s7;s7;d7;s5;s9;s6s8;s1;s2;s3;s8;s8;s8;s9;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;.866,3.5104,0;1.7328,-.0038,0;3.4648,-.0063,0;2.5966,-1.505,0;-1.735,2.0001,0;2.2341,.8615,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.4822,-.4364,0;-2.1673,1.7489,0;2.7341,.8608,0;
Duplicates	ChEBI27622_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27622_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27622_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27622_s0.sdf