CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI421840 (108739)

Formula C₈H₈O₃

MW 152.15

InChIKey ILUJQPXNXACGAN-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 1.3934

PSA 46.53

MR 39.8933

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.06494

PM7_Total_Energy_ev -1976.12476

PM7_Electronic_Energy_ev -9582.01544

PM7_Dipole_Debye 2.6966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.926

PM7_LUMO_Energy_ev -0.707

PM7_COSMO_Area_square_ang 176.67

PM7_COSMO_Volue_cubic_ang 177.81

PM7_Electron_Affinity_ev 0.707

PM7_Ionization_Energy_ev 9.926

PM7_Energy_Gap_ev 9.219

PM7_Global_Hardness_ev 4.6095

PM7_Global_Softness_ev 0.21694326933506888

PM7_Chemical_Potential_ev -5.3165

PM7_Electronigativity_ev 5.3165

PM7_Back_Donation_Energy_ev -1.152375

PM7_Electrophilicity_ev 3.0659694381169325

OPENEYE_Name 2-methoxybenzoic acid

SMILES c1ccc(c(c1)C(=O)O)OC

Canonical_SMILES COc1ccccc1C(=O)O

InChI 1/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)

AuxInfo 1/1/N:8,1,2,3,4,5,6,7,9,10,11/E:(9,10)/F:8,1,2,3,4,5,6,7,10,9,11/rA:19nCCCCCCCCOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;d7;s7;s6s8;s1;s2;s3;s4;s8;s8;s8;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;-.866,3.5104,0;2.5995,1.4976,0;1.7379,3.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;2.1717,3.2489,0;

Duplicates ChEBI421840

mol2_Path /CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000421750-0000421999/ChEBI421840.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000421750-0000421999/ChEBI421840.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000421750-0000421999/ChEBI421840.sdf

Formula	C₈H₈O₃
MW	152.15
InChIKey	ILUJQPXNXACGAN-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	1.3934
PSA	46.53
MR	39.8933
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.06494
PM7_Total_Energy_ev	-1976.12476
PM7_Electronic_Energy_ev	-9582.01544
PM7_Dipole_Debye	2.6966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.926
PM7_LUMO_Energy_ev	-0.707
PM7_COSMO_Area_square_ang	176.67
PM7_COSMO_Volue_cubic_ang	177.81
PM7_Electron_Affinity_ev	0.707
PM7_Ionization_Energy_ev	9.926
PM7_Energy_Gap_ev	9.219
PM7_Global_Hardness_ev	4.6095
PM7_Global_Softness_ev	0.21694326933506888
PM7_Chemical_Potential_ev	-5.3165
PM7_Electronigativity_ev	5.3165
PM7_Back_Donation_Energy_ev	-1.152375
PM7_Electrophilicity_ev	3.0659694381169325
OPENEYE_Name	2-methoxybenzoic acid
SMILES	c1ccc(c(c1)C(=O)O)OC
Canonical_SMILES	COc1ccccc1C(=O)O
InChI	1/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
AuxInfo	1/1/N:8,1,2,3,4,5,6,7,9,10,11/E:(9,10)/F:8,1,2,3,4,5,6,7,10,9,11/rA:19nCCCCCCCCOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;d7;s7;s6s8;s1;s2;s3;s4;s8;s8;s8;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;-.866,3.5104,0;2.5995,1.4976,0;1.7379,3.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;2.1717,3.2489,0;
Duplicates	ChEBI421840
mol2_Path	/CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000421750-0000421999/ChEBI421840.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000421750-0000421999/ChEBI421840.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000421750-0000421999/ChEBI421840.sdf