CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193226 (106593)

Formula C₉H₁₀O₅

MW 198.18

InChIKey PCJSSDGVSARPLU-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 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.64

logP 0.7335

PSA 86.99

MR 48.5248

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.10359

PM7_Total_Energy_ev -2716.84345

PM7_Electronic_Energy_ev -14365.26631

PM7_Dipole_Debye 2.11395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.583

PM7_LUMO_Energy_ev -0.317

PM7_COSMO_Area_square_ang 216.11

PM7_COSMO_Volue_cubic_ang 221.93

PM7_Electron_Affinity_ev 0.317

PM7_Ionization_Energy_ev 8.583

PM7_Energy_Gap_ev 8.266

PM7_Global_Hardness_ev 4.133

PM7_Global_Softness_ev 0.24195499637067505

PM7_Chemical_Potential_ev -4.45

PM7_Electronigativity_ev 4.45

PM7_Back_Donation_Energy_ev -1.03325

PM7_Electrophilicity_ev 2.3956569078151464

OPENEYE_Name 2-(2,5-dihydroxy-4-methoxy-phenyl)acetic acid

SMILES c1c(c(cc(c1O)OC)O)CC(=O)O

Canonical_SMILES COc1cc(O)c(cc1O)CC(=O)O

InChI 1/C9H10O5/c1-14-8-4-6(10)5(2-7(8)11)3-9(12)13/h2,4,10-11H,3H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C9H10O5/c1-14-8-4-6(10)5(2-7(8)11)3-9(12)13/h2,4,10-11H,3H2,1H3,(H,12,13)

AuxInfo 1/1/N:8,1,9,2,3,5,4,6,7,12,11,10,13,14/E:(12,13)/F:8,1,9,2,3,5,4,6,7,12,11,13,10,14/rA:24nCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;s3s7;d7;s4;s5;s7;s6s8;s1;s2;s8;s8;s8;s9;s9;s11;s12;s13;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-2,0;.866,3.5104,0;0,-1,0;-.866,-2.5,0;-1.735,2.0001,0;1.7328,-.0038,0;.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;.5,-1,0;-.5,-1,0;-2.1673,1.7489,0;2.1662,.2456,0;.866,-3,0;

Duplicates ChEBI193226

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193226.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193226.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193226.sdf

Formula	C₉H₁₀O₅
MW	198.18
InChIKey	PCJSSDGVSARPLU-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	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.64
logP	0.7335
PSA	86.99
MR	48.5248
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.10359
PM7_Total_Energy_ev	-2716.84345
PM7_Electronic_Energy_ev	-14365.26631
PM7_Dipole_Debye	2.11395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.583
PM7_LUMO_Energy_ev	-0.317
PM7_COSMO_Area_square_ang	216.11
PM7_COSMO_Volue_cubic_ang	221.93
PM7_Electron_Affinity_ev	0.317
PM7_Ionization_Energy_ev	8.583
PM7_Energy_Gap_ev	8.266
PM7_Global_Hardness_ev	4.133
PM7_Global_Softness_ev	0.24195499637067505
PM7_Chemical_Potential_ev	-4.45
PM7_Electronigativity_ev	4.45
PM7_Back_Donation_Energy_ev	-1.03325
PM7_Electrophilicity_ev	2.3956569078151464
OPENEYE_Name	2-(2,5-dihydroxy-4-methoxy-phenyl)acetic acid
SMILES	c1c(c(cc(c1O)OC)O)CC(=O)O
Canonical_SMILES	COc1cc(O)c(cc1O)CC(=O)O
InChI	1/C9H10O5/c1-14-8-4-6(10)5(2-7(8)11)3-9(12)13/h2,4,10-11H,3H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C9H10O5/c1-14-8-4-6(10)5(2-7(8)11)3-9(12)13/h2,4,10-11H,3H2,1H3,(H,12,13)
AuxInfo	1/1/N:8,1,9,2,3,5,4,6,7,12,11,10,13,14/E:(12,13)/F:8,1,9,2,3,5,4,6,7,12,11,13,10,14/rA:24nCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;s3s7;d7;s4;s5;s7;s6s8;s1;s2;s8;s8;s8;s9;s9;s11;s12;s13;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-2,0;.866,3.5104,0;0,-1,0;-.866,-2.5,0;-1.735,2.0001,0;1.7328,-.0038,0;.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;.5,-1,0;-.5,-1,0;-2.1673,1.7489,0;2.1662,.2456,0;.866,-3,0;
Duplicates	ChEBI193226
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193226.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193226.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193226.sdf