CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190746_s0 (104643)

Formula C₉H₁₀O₄

MW 182.18

InChIKey YTRUJRPALUALSN-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.18

logP 0.8132

PSA 66.76

MR 45.6406

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.30904

PM7_Total_Energy_ev -2421.34945

PM7_Electronic_Energy_ev -12613.00035

PM7_Dipole_Debye 0.93189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.163

PM7_LUMO_Energy_ev -0.195

PM7_COSMO_Area_square_ang 207.77

PM7_COSMO_Volue_cubic_ang 212.28

PM7_Electron_Affinity_ev 0.195

PM7_Ionization_Energy_ev 9.163

PM7_Energy_Gap_ev 8.968

PM7_Global_Hardness_ev 4.484

PM7_Global_Softness_ev 0.22301516503122212

PM7_Chemical_Potential_ev -4.679

PM7_Electronigativity_ev 4.679

PM7_Back_Donation_Energy_ev -1.121

PM7_Electrophilicity_ev 2.441240075825156

OPENEYE_Name (2~{S})-2-hydroxy-2-(3-methoxyphenyl)acetic acid

SMILES c1cc(cc(c1)OC)C(C(=O)O)O

Canonical_SMILES COc1cccc(c1)[C@@H](C(=O)O)O

InChI 1/C9H10O4/c1-13-7-4-2-3-6(5-7)8(10)9(11)12/h2-5,8,10H,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C9H10O4/c1-13-7-4-2-3-6(5-7)8(10)9(11)12/h2-5,8,10H,1H3,(H,11,12)/t8-/m0/s1

AuxInfo 1/1/N:8,1,2,3,4,5,6,9,7,12,10,11,13/E:(11,12)/F:8,1,2,3,4,5,6,9,7,12,11,10,13/rA:23cCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5s7;d7;s7;s9;s6s8;s1;s2;s3;s4;s8;s8;s8;s9;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5981,-.505,0;-.866,3.5104,0;1.7328,-.0038,0;2.5966,-1.505,0;3.4648,-.0063,0;2.2341,.8615,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.4822,-.4364,0;3.8975,-.2569,0;2.7341,.8608,0;

Duplicates ChEBI190746_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190746_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190746_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190746_s0.sdf

Formula	C₉H₁₀O₄
MW	182.18
InChIKey	YTRUJRPALUALSN-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.18
logP	0.8132
PSA	66.76
MR	45.6406
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.30904
PM7_Total_Energy_ev	-2421.34945
PM7_Electronic_Energy_ev	-12613.00035
PM7_Dipole_Debye	0.93189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.163
PM7_LUMO_Energy_ev	-0.195
PM7_COSMO_Area_square_ang	207.77
PM7_COSMO_Volue_cubic_ang	212.28
PM7_Electron_Affinity_ev	0.195
PM7_Ionization_Energy_ev	9.163
PM7_Energy_Gap_ev	8.968
PM7_Global_Hardness_ev	4.484
PM7_Global_Softness_ev	0.22301516503122212
PM7_Chemical_Potential_ev	-4.679
PM7_Electronigativity_ev	4.679
PM7_Back_Donation_Energy_ev	-1.121
PM7_Electrophilicity_ev	2.441240075825156
OPENEYE_Name	(2~{S})-2-hydroxy-2-(3-methoxyphenyl)acetic acid
SMILES	c1cc(cc(c1)OC)C(C(=O)O)O
Canonical_SMILES	COc1cccc(c1)[C@@H](C(=O)O)O
InChI	1/C9H10O4/c1-13-7-4-2-3-6(5-7)8(10)9(11)12/h2-5,8,10H,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C9H10O4/c1-13-7-4-2-3-6(5-7)8(10)9(11)12/h2-5,8,10H,1H3,(H,11,12)/t8-/m0/s1
AuxInfo	1/1/N:8,1,2,3,4,5,6,9,7,12,10,11,13/E:(11,12)/F:8,1,2,3,4,5,6,9,7,12,11,10,13/rA:23cCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5s7;d7;s7;s9;s6s8;s1;s2;s3;s4;s8;s8;s8;s9;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5981,-.505,0;-.866,3.5104,0;1.7328,-.0038,0;2.5966,-1.505,0;3.4648,-.0063,0;2.2341,.8615,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.4822,-.4364,0;3.8975,-.2569,0;2.7341,.8608,0;
Duplicates	ChEBI190746_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190746_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190746_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190746_s0.sdf