CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI545959 (108776)

Formula C₉H₁₀O₄

MW 182.18

InChIKey QRMZSPFSDQBLIX-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 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.25

logP 1.0279

PSA 66.76

MR 46.5018

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.8293

PM7_Total_Energy_ev -2421.47505

PM7_Electronic_Energy_ev -12448.64467

PM7_Dipole_Debye 2.18722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.731

PM7_LUMO_Energy_ev -0.127

PM7_COSMO_Area_square_ang 209.4

PM7_COSMO_Volue_cubic_ang 212.17

PM7_Electron_Affinity_ev 0.127

PM7_Ionization_Energy_ev 8.731

PM7_Energy_Gap_ev 8.604

PM7_Global_Hardness_ev 4.302

PM7_Global_Softness_ev 0.23245002324500233

PM7_Chemical_Potential_ev -4.429

PM7_Electronigativity_ev 4.429

PM7_Back_Donation_Energy_ev -1.0755

PM7_Electrophilicity_ev 2.279874593212459

OPENEYE_Name 2-(4-hydroxy-3-methoxy-phenyl)acetic acid

SMILES c1cc(c(cc1CC(=O)O)OC)O

Canonical_SMILES COc1cc(ccc1O)CC(=O)O

InChI 1/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)

AuxInfo 1/1/N:8,1,2,3,9,4,5,6,7,11,10,12,13/E:(11,12)/F:8,1,2,3,9,4,5,6,7,11,12,10,13/rA:23nCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4s7;d7;s5;s7;s6s8;s1;s2;s3;s8;s8;s8;s9;s9;s11;s12;/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;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;1.9834,.4289,0;1.4822,-.4364,0;-2.1673,1.7489,0;3.8975,-.2569,0;

Duplicates ChEBI545959

mol2_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000545750-0000545999/ChEBI545959.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000545750-0000545999/ChEBI545959.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000545750-0000545999/ChEBI545959.sdf

Formula	C₉H₁₀O₄
MW	182.18
InChIKey	QRMZSPFSDQBLIX-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	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.25
logP	1.0279
PSA	66.76
MR	46.5018
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.8293
PM7_Total_Energy_ev	-2421.47505
PM7_Electronic_Energy_ev	-12448.64467
PM7_Dipole_Debye	2.18722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.731
PM7_LUMO_Energy_ev	-0.127
PM7_COSMO_Area_square_ang	209.4
PM7_COSMO_Volue_cubic_ang	212.17
PM7_Electron_Affinity_ev	0.127
PM7_Ionization_Energy_ev	8.731
PM7_Energy_Gap_ev	8.604
PM7_Global_Hardness_ev	4.302
PM7_Global_Softness_ev	0.23245002324500233
PM7_Chemical_Potential_ev	-4.429
PM7_Electronigativity_ev	4.429
PM7_Back_Donation_Energy_ev	-1.0755
PM7_Electrophilicity_ev	2.279874593212459
OPENEYE_Name	2-(4-hydroxy-3-methoxy-phenyl)acetic acid
SMILES	c1cc(c(cc1CC(=O)O)OC)O
Canonical_SMILES	COc1cc(ccc1O)CC(=O)O
InChI	1/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
AuxInfo	1/1/N:8,1,2,3,9,4,5,6,7,11,10,12,13/E:(11,12)/F:8,1,2,3,9,4,5,6,7,11,12,10,13/rA:23nCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4s7;d7;s5;s7;s6s8;s1;s2;s3;s8;s8;s8;s9;s9;s11;s12;/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;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;1.9834,.4289,0;1.4822,-.4364,0;-2.1673,1.7489,0;3.8975,-.2569,0;
Duplicates	ChEBI545959
mol2_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000545750-0000545999/ChEBI545959.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000545750-0000545999/ChEBI545959.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000545750-0000545999/ChEBI545959.sdf