CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36558 (11887)

Formula C₈H₈NO₃

MW 166.16

InChIKey OYZONAXDAWHDMN-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 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 1.5622

PSA 83.55

MR 44.7947

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.92739

PM7_Total_Energy_ev -2164.77162

PM7_Electronic_Energy_ev -10803.76061

PM7_Dipole_Debye 10.3963

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.235

PM7_LUMO_Energy_ev 3.317

PM7_COSMO_Area_square_ang 185

PM7_COSMO_Volue_cubic_ang 187.4

PM7_Electron_Affinity_ev -3.317

PM7_Ionization_Energy_ev 5.235

PM7_Energy_Gap_ev 8.552

PM7_Global_Hardness_ev 4.276

PM7_Global_Softness_ev 0.23386342376052385

PM7_Chemical_Potential_ev -0.959

PM7_Electronigativity_ev 0.959

PM7_Back_Donation_Energy_ev -1.069

PM7_Electrophilicity_ev 0.10753987371375116

OPENEYE_Name 2-amino-3-hydroxy-4-methyl-benzoate

SMILES c1cc(c(c(c1C(=O)[O-])N)O)C

Canonical_SMILES OC(=O)c1ccc(c(c1N)O)C

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

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

AuxInfo 1/1/N:8,2,1,4,3,5,6,7,9,12,10,11/E:(11,12)/F:m/E:m/rA:20nCCCCCCCCNO-OOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s3;s4;s5;s7;d7;s6;s1;s2;s8;s8;s8;s9;s9;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;2.5995,.495,0;1.7313,-1.0038,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.7365,2.5001,0;2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI36558

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36558.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36558.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36558.sdf

Formula	C₈H₈NO₃
MW	166.16
InChIKey	OYZONAXDAWHDMN-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	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	1.5622
PSA	83.55
MR	44.7947
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.92739
PM7_Total_Energy_ev	-2164.77162
PM7_Electronic_Energy_ev	-10803.76061
PM7_Dipole_Debye	10.3963
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.235
PM7_LUMO_Energy_ev	3.317
PM7_COSMO_Area_square_ang	185
PM7_COSMO_Volue_cubic_ang	187.4
PM7_Electron_Affinity_ev	-3.317
PM7_Ionization_Energy_ev	5.235
PM7_Energy_Gap_ev	8.552
PM7_Global_Hardness_ev	4.276
PM7_Global_Softness_ev	0.23386342376052385
PM7_Chemical_Potential_ev	-0.959
PM7_Electronigativity_ev	0.959
PM7_Back_Donation_Energy_ev	-1.069
PM7_Electrophilicity_ev	0.10753987371375116
OPENEYE_Name	2-amino-3-hydroxy-4-methyl-benzoate
SMILES	c1cc(c(c(c1C(=O)[O-])N)O)C
Canonical_SMILES	OC(=O)c1ccc(c(c1N)O)C
InChI	1/C8H9NO3/c1-4-2-3-5(8(11)12)6(9)7(4)10/h2-3,10H,9H2,1H3,(H,11,12)/p-1/fC8H8NO3/q-1
InChI_3D	1S/C8H9NO3/c1-4-2-3-5(8(11)12)6(9)7(4)10/h2-3,10H,9H2,1H3,(H,11,12)
AuxInfo	1/1/N:8,2,1,4,3,5,6,7,9,12,10,11/E:(11,12)/F:m/E:m/rA:20nCCCCCCCCNO-OOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s3;s4;s5;s7;d7;s6;s1;s2;s8;s8;s8;s9;s9;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;2.5995,.495,0;1.7313,-1.0038,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.7365,2.5001,0;2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI36558
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36558.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36558.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36558.sdf