CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183270_s0 (98094)

Formula C₁₀H₁₂O₅

MW 212.2

InChIKey DUEIMTKUMQHPPA-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.04

logP 0.8218

PSA 75.99

MR 52.1326

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.92892

PM7_Total_Energy_ev -2866.17047

PM7_Electronic_Energy_ev -16362.20849

PM7_Dipole_Debye 5.12464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.784

PM7_LUMO_Energy_ev -0.403

PM7_COSMO_Area_square_ang 231.82

PM7_COSMO_Volue_cubic_ang 245.23

PM7_Electron_Affinity_ev 0.403

PM7_Ionization_Energy_ev 8.784

PM7_Energy_Gap_ev 8.381

PM7_Global_Hardness_ev 4.1905

PM7_Global_Softness_ev 0.23863500775563776

PM7_Chemical_Potential_ev -4.5935

PM7_Electronigativity_ev 4.5935

PM7_Back_Donation_Energy_ev -1.047625

PM7_Electrophilicity_ev 2.5176282364872926

OPENEYE_Name (2~{R})-2-(2,5-dimethoxyphenyl)-2-hydroxy-acetic acid

SMILES c1cc(c(cc1OC)C(C(=O)O)O)OC

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

InChI 1/C10H12O5/c1-14-6-3-4-8(15-2)7(5-6)9(11)10(12)13/h3-5,9,11H,1-2H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H12O5/c1-14-6-3-4-8(15-2)7(5-6)9(11)10(12)13/h3-5,9,11H,1-2H3,(H,12,13)/t9-/m1/s1

AuxInfo 1/1/N:8,9,1,2,3,5,4,6,10,7,13,11,12,14,15/E:(12,13)/F:8,9,1,2,3,5,4,6,10,7,13,12,11,14,15/rA:27cCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;s4s7;d7;s7;s10;s5s8;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s12;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;2.6025,2.4976,0;.866,-1.5,0;-.866,3.5104,0;1.735,2.0001,0;3.467,1.995,0;2.6054,3.4976,0;1.2376,2.8676,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.9837,1.5664,0;3.0392,3.7463,0;1.4888,3.2999,0;

Duplicates ChEBI183270_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183270_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183270_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183270_s0.sdf

Formula	C₁₀H₁₂O₅
MW	212.2
InChIKey	DUEIMTKUMQHPPA-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.04
logP	0.8218
PSA	75.99
MR	52.1326
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.92892
PM7_Total_Energy_ev	-2866.17047
PM7_Electronic_Energy_ev	-16362.20849
PM7_Dipole_Debye	5.12464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.784
PM7_LUMO_Energy_ev	-0.403
PM7_COSMO_Area_square_ang	231.82
PM7_COSMO_Volue_cubic_ang	245.23
PM7_Electron_Affinity_ev	0.403
PM7_Ionization_Energy_ev	8.784
PM7_Energy_Gap_ev	8.381
PM7_Global_Hardness_ev	4.1905
PM7_Global_Softness_ev	0.23863500775563776
PM7_Chemical_Potential_ev	-4.5935
PM7_Electronigativity_ev	4.5935
PM7_Back_Donation_Energy_ev	-1.047625
PM7_Electrophilicity_ev	2.5176282364872926
OPENEYE_Name	(2~{R})-2-(2,5-dimethoxyphenyl)-2-hydroxy-acetic acid
SMILES	c1cc(c(cc1OC)C(C(=O)O)O)OC
Canonical_SMILES	COc1ccc(c(c1)[C@H](C(=O)O)O)OC
InChI	1/C10H12O5/c1-14-6-3-4-8(15-2)7(5-6)9(11)10(12)13/h3-5,9,11H,1-2H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H12O5/c1-14-6-3-4-8(15-2)7(5-6)9(11)10(12)13/h3-5,9,11H,1-2H3,(H,12,13)/t9-/m1/s1
AuxInfo	1/1/N:8,9,1,2,3,5,4,6,10,7,13,11,12,14,15/E:(12,13)/F:8,9,1,2,3,5,4,6,10,7,13,12,11,14,15/rA:27cCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;s4s7;d7;s7;s10;s5s8;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s12;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;2.6025,2.4976,0;.866,-1.5,0;-.866,3.5104,0;1.735,2.0001,0;3.467,1.995,0;2.6054,3.4976,0;1.2376,2.8676,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.9837,1.5664,0;3.0392,3.7463,0;1.4888,3.2999,0;
Duplicates	ChEBI183270_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183270_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183270_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183270_s0.sdf