CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191109 (104970)

Formula C₉H₁₀O₄

MW 182.18

InChIKey QUCZMUVAQHIOID-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 4

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 0.57

logP 1.4074

PSA 66.76

MR 46.8823

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.55554

PM7_Total_Energy_ev -2421.84723

PM7_Electronic_Energy_ev -12696.22113

PM7_Dipole_Debye 4.07285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.377

PM7_LUMO_Energy_ev -0.244

PM7_COSMO_Area_square_ang 205.11

PM7_COSMO_Volue_cubic_ang 210.71

PM7_Electron_Affinity_ev 0.244

PM7_Ionization_Energy_ev 9.377

PM7_Energy_Gap_ev 9.133

PM7_Global_Hardness_ev 4.5665

PM7_Global_Softness_ev 0.21898609438300667

PM7_Chemical_Potential_ev -4.8105

PM7_Electronigativity_ev 4.8105

PM7_Back_Donation_Energy_ev -1.141625

PM7_Electrophilicity_ev 2.5337687780575933

OPENEYE_Name 2-hydroxy-4-methoxy-6-methyl-benzoic acid

SMILES c1c(c(c(cc1OC)O)C(=O)O)C

Canonical_SMILES COc1cc(C)c(c(c1)O)C(=O)O

InChI 1/C9H10O4/c1-5-3-6(13-2)4-7(10)8(5)9(11)12/h3-4,10H,1-2H3,(H,11,12)/f/h11H

InChI_3D 1S/C9H10O4/c1-5-3-6(13-2)4-7(10)8(5)9(11)12/h3-4,10H,1-2H3,(H,11,12)

AuxInfo 1/1/N:8,9,1,2,4,5,6,3,7,11,10,12,13/E:(11,12)/F:8,9,1,2,4,5,6,3,7,11,12,10,13/rA:23nCCCCCCCCCOOOOHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;s3;s4;;d7;s6;s7;s5s9;s1;s2;s8;s8;s8;s9;s9;s9;s11;s12;/rC:;.8675,1.5027,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-1.7328,-.0038,0;1.7313,-1.0038,0;-1.7379,3.0001,0;0,3.0104,0;-2.5995,1.4976,0;1.7328,-.0038,0;0,-.5,0;1.3012,1.7514,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-.433,3.2604,0;-3.0333,1.7463,0;

Duplicates ChEBI191109

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191109.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191109.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191109.sdf

Formula	C₉H₁₀O₄
MW	182.18
InChIKey	QUCZMUVAQHIOID-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	4
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	0.57
logP	1.4074
PSA	66.76
MR	46.8823
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.55554
PM7_Total_Energy_ev	-2421.84723
PM7_Electronic_Energy_ev	-12696.22113
PM7_Dipole_Debye	4.07285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.377
PM7_LUMO_Energy_ev	-0.244
PM7_COSMO_Area_square_ang	205.11
PM7_COSMO_Volue_cubic_ang	210.71
PM7_Electron_Affinity_ev	0.244
PM7_Ionization_Energy_ev	9.377
PM7_Energy_Gap_ev	9.133
PM7_Global_Hardness_ev	4.5665
PM7_Global_Softness_ev	0.21898609438300667
PM7_Chemical_Potential_ev	-4.8105
PM7_Electronigativity_ev	4.8105
PM7_Back_Donation_Energy_ev	-1.141625
PM7_Electrophilicity_ev	2.5337687780575933
OPENEYE_Name	2-hydroxy-4-methoxy-6-methyl-benzoic acid
SMILES	c1c(c(c(cc1OC)O)C(=O)O)C
Canonical_SMILES	COc1cc(C)c(c(c1)O)C(=O)O
InChI	1/C9H10O4/c1-5-3-6(13-2)4-7(10)8(5)9(11)12/h3-4,10H,1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C9H10O4/c1-5-3-6(13-2)4-7(10)8(5)9(11)12/h3-4,10H,1-2H3,(H,11,12)
AuxInfo	1/1/N:8,9,1,2,4,5,6,3,7,11,10,12,13/E:(11,12)/F:8,9,1,2,4,5,6,3,7,11,12,10,13/rA:23nCCCCCCCCCOOOOHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;s3;s4;;d7;s6;s7;s5s9;s1;s2;s8;s8;s8;s9;s9;s9;s11;s12;/rC:;.8675,1.5027,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-1.7328,-.0038,0;1.7313,-1.0038,0;-1.7379,3.0001,0;0,3.0104,0;-2.5995,1.4976,0;1.7328,-.0038,0;0,-.5,0;1.3012,1.7514,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-.433,3.2604,0;-3.0333,1.7463,0;
Duplicates	ChEBI191109
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191109.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191109.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191109.sdf