CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20109 (7199)

Formula C₈H₈NO₃

MW 166.16

InChIKey SXOPCLUOUFQBJV-YMJQVSSRNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 1.5568

PSA 72.55

MR 44.2977

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.82717

PM7_Total_Energy_ev -2164.28151

PM7_Electronic_Energy_ev -10829.64851

PM7_Dipole_Debye 11.33373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.854

PM7_LUMO_Energy_ev 3.473

PM7_COSMO_Area_square_ang 186.06

PM7_COSMO_Volue_cubic_ang 188.44

PM7_Electron_Affinity_ev -3.473

PM7_Ionization_Energy_ev 4.854

PM7_Energy_Gap_ev 8.327

PM7_Global_Hardness_ev 4.1635

PM7_Global_Softness_ev 0.24018253872943437

PM7_Chemical_Potential_ev -0.6905

PM7_Electronigativity_ev 0.6905

PM7_Back_Donation_Energy_ev -1.040875

PM7_Electrophilicity_ev 0.05725834634322085

OPENEYE_Name 2-amino-3-methoxy-benzoate

SMILES c1cc(c(c(c1)OC)N)C(=O)[O-]

Canonical_SMILES COc1cccc(c1N)C(=O)O

InChI 1/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)/p-1/fC8H8NO3/q-1

InChI_3D 1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)

AuxInfo 1/1/N:8,1,2,3,4,6,5,7,9,10,11,12/E:(10,11)/F:m/E:m/rA:20nCCCCCCCCNO-OOHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;;s5;s7;d7;s6s8;s1;s2;s3;s8;s8;s8;s9;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-.866,3.5104,0;1.735,2.0001,0;2.5995,.495,0;1.7313,-1.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.7365,2.5001,0;2.1673,1.7489,0;

Duplicates ChEBI20109

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20109.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20109.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20109.sdf

Formula	C₈H₈NO₃
MW	166.16
InChIKey	SXOPCLUOUFQBJV-YMJQVSSRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	1.5568
PSA	72.55
MR	44.2977
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.82717
PM7_Total_Energy_ev	-2164.28151
PM7_Electronic_Energy_ev	-10829.64851
PM7_Dipole_Debye	11.33373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.854
PM7_LUMO_Energy_ev	3.473
PM7_COSMO_Area_square_ang	186.06
PM7_COSMO_Volue_cubic_ang	188.44
PM7_Electron_Affinity_ev	-3.473
PM7_Ionization_Energy_ev	4.854
PM7_Energy_Gap_ev	8.327
PM7_Global_Hardness_ev	4.1635
PM7_Global_Softness_ev	0.24018253872943437
PM7_Chemical_Potential_ev	-0.6905
PM7_Electronigativity_ev	0.6905
PM7_Back_Donation_Energy_ev	-1.040875
PM7_Electrophilicity_ev	0.05725834634322085
OPENEYE_Name	2-amino-3-methoxy-benzoate
SMILES	c1cc(c(c(c1)OC)N)C(=O)[O-]
Canonical_SMILES	COc1cccc(c1N)C(=O)O
InChI	1/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)/p-1/fC8H8NO3/q-1
InChI_3D	1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)
AuxInfo	1/1/N:8,1,2,3,4,6,5,7,9,10,11,12/E:(10,11)/F:m/E:m/rA:20nCCCCCCCCNO-OOHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;;s5;s7;d7;s6s8;s1;s2;s3;s8;s8;s8;s9;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-.866,3.5104,0;1.735,2.0001,0;2.5995,.495,0;1.7313,-1.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.7365,2.5001,0;2.1673,1.7489,0;
Duplicates	ChEBI20109
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20109.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20109.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20109.sdf