CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20106_s0 (7198)

Formula C₉H₁₀O₅

MW 198.18

InChIKey CGQCWMIAEPEHNQ-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 -0.48

logP 0.5188

PSA 86.99

MR 47.6636

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.97888

PM7_Total_Energy_ev -2716.52203

PM7_Electronic_Energy_ev -14433.92007

PM7_Dipole_Debye 1.88106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.827

PM7_LUMO_Energy_ev -0.23

PM7_COSMO_Area_square_ang 216.76

PM7_COSMO_Volue_cubic_ang 223.75

PM7_Electron_Affinity_ev 0.23

PM7_Ionization_Energy_ev 8.827

PM7_Energy_Gap_ev 8.597

PM7_Global_Hardness_ev 4.2985

PM7_Global_Softness_ev 0.23263929277654996

PM7_Chemical_Potential_ev -4.5285

PM7_Electronigativity_ev 4.5285

PM7_Back_Donation_Energy_ev -1.074625

PM7_Electrophilicity_ev 2.38540330929394

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

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)/f/h12H

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:8,1,2,3,4,5,6,9,7,11,13,10,12,14/E:(12,13)/F:8,1,2,3,4,5,6,9,7,11,13,12,10,14/rA:24cCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4s7;d7;s5;s7;s9;s6s8;s1;s2;s3;s8;s8;s8;s9;s11;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;2.5966,-1.505,0;-1.735,2.0001,0;3.4648,-.0063,0;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;3.8975,-.2569,0;2.7341,.8608,0;

Duplicates ChEBI20106_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20106_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20106_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20106_s0.sdf

Formula	C₉H₁₀O₅
MW	198.18
InChIKey	CGQCWMIAEPEHNQ-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	-0.48
logP	0.5188
PSA	86.99
MR	47.6636
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.97888
PM7_Total_Energy_ev	-2716.52203
PM7_Electronic_Energy_ev	-14433.92007
PM7_Dipole_Debye	1.88106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.827
PM7_LUMO_Energy_ev	-0.23
PM7_COSMO_Area_square_ang	216.76
PM7_COSMO_Volue_cubic_ang	223.75
PM7_Electron_Affinity_ev	0.23
PM7_Ionization_Energy_ev	8.827
PM7_Energy_Gap_ev	8.597
PM7_Global_Hardness_ev	4.2985
PM7_Global_Softness_ev	0.23263929277654996
PM7_Chemical_Potential_ev	-4.5285
PM7_Electronigativity_ev	4.5285
PM7_Back_Donation_Energy_ev	-1.074625
PM7_Electrophilicity_ev	2.38540330929394
OPENEYE_Name	(2~{R})-2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)acetic acid
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)/f/h12H
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:8,1,2,3,4,5,6,9,7,11,13,10,12,14/E:(12,13)/F:8,1,2,3,4,5,6,9,7,11,13,12,10,14/rA:24cCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4s7;d7;s5;s7;s9;s6s8;s1;s2;s3;s8;s8;s8;s9;s11;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;2.5966,-1.505,0;-1.735,2.0001,0;3.4648,-.0063,0;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;3.8975,-.2569,0;2.7341,.8608,0;
Duplicates	ChEBI20106_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20106_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20106_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20106_s0.sdf